ID: ALA5266992

Max Phase: Preclinical

Molecular Formula: C28H27Cl2N3O5

Molecular Weight: 556.45

Representations

Canonical SMILES:  O=C(O)c1ccc(NC(=O)N2C3CCC2CC(OCc2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)cc1

Standard InChI:  InChI=1S/C28H27Cl2N3O5/c29-22-2-1-3-23(30)24(22)25-21(26(38-32-25)15-4-5-15)14-37-20-12-18-10-11-19(13-20)33(18)28(36)31-17-8-6-16(7-9-17)27(34)35/h1-3,6-9,15,18-20H,4-5,10-14H2,(H,31,36)(H,34,35)

Standard InChI Key:  CPVPBAKBCMJOCK-UHFFFAOYSA-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: 556.45

Molecular Weight (Monoisotopic): 555.1328

AlogP: 6.97

#Rotatable Bonds: 7

Polar Surface Area: 104.90

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.14

CX Basic pKa:

CX LogP: 5.42

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.33

Np Likeness Score: -0.67

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