ID: ALA5267009

Max Phase: Preclinical

Molecular Formula: C20H15Cl2N3S2

Molecular Weight: 432.40

Representations

Canonical SMILES:  CCc1sc(-c2csc(Nc3cc(Cl)cc(Cl)c3)n2)nc1-c1ccccc1

Standard InChI:  InChI=1S/C20H15Cl2N3S2/c1-2-17-18(12-6-4-3-5-7-12)25-19(27-17)16-11-26-20(24-16)23-15-9-13(21)8-14(22)10-15/h3-11H,2H2,1H3,(H,23,24)

Standard InChI Key:  AFWXBGVTEYITGX-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: 432.40

Molecular Weight (Monoisotopic): 431.0084

AlogP: 7.55

#Rotatable Bonds: 5

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: 1.43

CX LogP: 8.16

CX LogD: 8.16

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.35

Np Likeness Score: -1.96

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