ID: ALA4874182

Max Phase: Preclinical

Molecular Formula: C28H22FN3O2S

Molecular Weight: 483.57

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(-c2ccccn2)s1

Standard InChI:  InChI=1S/C28H22FN3O2S/c1-18-25(24-14-13-23(35-24)22-12-5-6-16-30-22)28(34)32(17-15-19-8-3-2-4-9-19)27(31-18)20-10-7-11-21(29)26(20)33/h2-14,16,33H,15,17H2,1H3

Standard InChI Key:  ZXXPGEIURRRWLM-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: 483.57

Molecular Weight (Monoisotopic): 483.1417

AlogP: 6.10

#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: 3.27

CX LogP: 6.02

CX LogD: 5.84

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -0.94

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