ID: ALA5270417

Max Phase: Preclinical

Molecular Formula: C19H13Cl2N3S2

Molecular Weight: 418.37

Representations

Canonical SMILES:  Cc1sc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)nc1-c1ccccc1

Standard InChI:  InChI=1S/C19H13Cl2N3S2/c1-11-17(12-5-3-2-4-6-12)24-18(26-11)16-10-25-19(23-16)22-15-8-13(20)7-14(21)9-15/h2-10H,1H3,(H,22,23)

Standard InChI Key:  SFRWXBFHDZIDRK-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: 418.37

Molecular Weight (Monoisotopic): 416.9928

AlogP: 7.29

#Rotatable Bonds: 4

Polar Surface Area: 37.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.19

CX Basic pKa: 1.46

CX LogP: 7.71

CX LogD: 7.71

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.38

Np Likeness Score: -1.97

References

1. Mao J, Wang D, Xu P, Wang Y, Zhang H, Wang S, Xu F, Wang J, Zhang F..  (2022)  Structure-Based Drug Design and Synthesis of Novel N-Aryl-2,4-bithiazole-2-amine CYP1B1-Selective Inhibitors in Overcoming Taxol Resistance in A549 Cells.,  65  (24.0): [PMID:36512763] [10.1021/acs.jmedchem.2c01306]

Source

Source(1):

• Scientific Literature