ID: ALA5277075

Max Phase: Preclinical

Molecular Formula: C20H16FN3O2S2

Molecular Weight: 413.50

Representations

Canonical SMILES:  COc1ccc(-c2csc(-c3csc(Nc4cccc(F)c4)n3)n2)cc1OC

Standard InChI:  InChI=1S/C20H16FN3O2S2/c1-25-17-7-6-12(8-18(17)26-2)15-10-27-19(23-15)16-11-28-20(24-16)22-14-5-3-4-13(21)9-14/h3-11H,1-2H3,(H,22,24)

Standard InChI Key:  PDKDCJILTNTJNT-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: 413.50

Molecular Weight (Monoisotopic): 413.0668

AlogP: 5.83

#Rotatable Bonds: 6

Polar Surface Area: 56.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.37

CX Basic pKa: 1.28

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: -1.72

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