ID: ALA496307

Max Phase: Preclinical

Molecular Formula: C27H25Cl2N3O2S

Molecular Weight: 526.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCS(=O)(=O)c1ccccc1-c1ccc(-c2nnc(C3(c4ccc(Cl)cc4)CCC3)n2C)c(Cl)c1

Standard InChI:  InChI=1S/C27H25Cl2N3O2S/c1-3-35(33,34)24-8-5-4-7-21(24)18-9-14-22(23(29)17-18)25-30-31-26(32(25)2)27(15-6-16-27)19-10-12-20(28)13-11-19/h4-5,7-14,17H,3,6,15-16H2,1-2H3

Standard InChI Key:  CTTCBVOJARTTMW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 526.49

Molecular Weight (Monoisotopic): 525.1045

AlogP: 6.72

#Rotatable Bonds: 6

Polar Surface Area: 64.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.01

CX LogP: 6.38

CX LogD: 6.38

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -1.03

References

1. Zhu Y, Olson SH, Hermanowski-Vosatka A, Mundt S, Shah K, Springer M, Thieringer R, Wright S, Xiao J, Zokian H, Balkovec JM..  (2008)  4-Methyl-5-phenyl triazoles as selective inhibitors of 11beta-hydroxysteroid dehydrogenase type I.,  18  (11): [PMID:18440811] [10.1016/j.bmcl.2008.04.013]

2. Hall A, Chanteux H, Ménochet K, Ledecq M, Schulze MED..  (2021)  Designing Out PXR Activity on Drug Discovery Projects: A Review of Structure-Based Methods, Empirical and Computational Approaches.,  64  (10.0): [PMID:34003642] [10.1021/acs.jmedchem.0c02245]

Source

Source(1):

• Scientific Literature