ID: ALA5282568

Max Phase: Preclinical

Molecular Formula: C27H26Cl2FN3O6S

Molecular Weight: 610.49

Representations

Canonical SMILES:  O=C(O)c1ccc(NS(=O)(=O)N2[C@@H]3CC[C@H]2C[C@@H](OCc2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)c(F)c1

Standard InChI:  InChI=1S/C27H26Cl2FN3O6S/c28-20-2-1-3-21(29)24(20)25-19(26(39-31-25)14-4-5-14)13-38-18-11-16-7-8-17(12-18)33(16)40(36,37)32-23-9-6-15(27(34)35)10-22(23)30/h1-3,6,9-10,14,16-18,32H,4-5,7-8,11-13H2,(H,34,35)/t16-,17+,18+

Standard InChI Key:  ZQMKHXSMAPZBTD-PIIMJCKOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 610.49

Molecular Weight (Monoisotopic): 609.0903

AlogP: 6.23

#Rotatable Bonds: 9

Polar Surface Area: 121.97

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.17

CX Basic pKa:

CX LogP: 4.58

CX LogD: 1.53

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: -0.79

References

1. Fang Y, Hegazy L, Finck BN, Elgendy B..  (2021)  Recent Advances in the Medicinal Chemistry of Farnesoid X Receptor.,  64  (24.0): [PMID:34889100] [10.1021/acs.jmedchem.1c01017]

Source

Source(1):

• Scientific Literature