ID: ALA4866668

Max Phase: Preclinical

Molecular Formula: C29H24FN3O2S

Molecular Weight: 497.60

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1cc(-c2ccccn2)c(C)s1

Standard InChI:  InChI=1S/C29H24FN3O2S/c1-18-26(25-17-22(19(2)36-25)24-13-6-7-15-31-24)29(35)33(16-14-20-9-4-3-5-10-20)28(32-18)21-11-8-12-23(30)27(21)34/h3-13,15,17,34H,14,16H2,1-2H3

Standard InChI Key:  LPCZOMPPQPNCTF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 497.60

Molecular Weight (Monoisotopic): 497.1573

AlogP: 6.41

#Rotatable Bonds: 6

Polar Surface Area: 68.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.70

CX Basic pKa: 3.89

CX LogP: 6.67

CX LogD: 6.49

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.01

References

1. Ramanjulu JM, Williams SP, Lakdawala AS, DeMartino MP, Lan Y, Marquis RW..  (2021)  Overcoming the Pregnane X Receptor Liability: Rational Design to Eliminate PXR-Mediated CYP Induction.,  12  (9.0): [PMID:34531948] [10.1021/acsmedchemlett.1c00187]

Source

Source(1):

• Scientific Literature