Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Relugolix

Relugolix is listed in the pharmaceutical impurity collection under CAS 737789-87-6. Its represented structure has formula C29H27F2N7O5S and a calculated molecular weight of 623.64 g/mol.

2D chemical structure

O N H O N H S N O N O N N O N F F

Chemical identity

Catalog name
Relugolix
Common name
Relugolix
Chemical name
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CAS
737789-87-6
SMILES
CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1
InChI
InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40)
InChIKey
AOMXMOCNKJTRQP-UHFFFAOYSA-N

Record ID: Aab6f79275d48

Computed properties

C29H27F2N7O5S Molecular formula
623.642 g/molMolecular weight
623.1762 DaMonoisotopic exact mass
132.61 ŲTopological polar surface area
3.7505 Calculated LogP (Wildman–Crippen)
161.2744 cm³/molMolar refractivity (Wildman–Crippen)
9 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C F H N O S 0 8 16 24 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight623.64292.83
Calculated LogP (Wildman–Crippen)3.750574.85
Topological polar surface area132.6185.41
Hydrogen-bond acceptors991.13
Hydrogen-bond donors264.87
Rotatable bonds (strict)986.25

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC29H27F2N7O5Sdimensionless
Molecular weight623.642g/mol
Monoisotopic exact mass623.1762Da
Topological polar surface area132.61Ų
Calculated LogP (Wildman–Crippen)3.7505dimensionless
Molar refractivity (Wildman–Crippen)161.2744cm³/mol
Hydrogen-bond acceptors9count
Hydrogen-bond donors2count
Rotatable bonds (strict)9count
Heavy atoms44count
Heteroatoms15count
Rings5count
Aromatic rings5count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles3count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2069fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area252.6026Ų
Valence electrons228count
Radical electrons0count
Bertz complexity1,935.0798index
Balaban J1.7859index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Relugolix

Qualification and safety assessment of Relugolix

Explore toxicological qualification of Relugolix and ICH M7 mutagenic impurity assessment of Relugolix for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Relugolix and acceptable intake and limit justification for Relugolix. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Relugolix

Explore Altox services and software through the Altox Pharma-Hub.