ID: ALA5266551

Max Phase: Preclinical

Molecular Formula: C23H23N5OS2

Molecular Weight: 449.61

Representations

Canonical SMILES:  CCc1sc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)nc1-c1ccncc1

Standard InChI:  InChI=1S/C23H23N5OS2/c1-2-20-21(16-7-9-24-10-8-16)27-22(31-20)19-15-30-23(26-19)25-17-3-5-18(6-4-17)28-11-13-29-14-12-28/h3-10,15H,2,11-14H2,1H3,(H,25,26)

Standard InChI Key:  NPDJSUQIELHWDQ-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: 449.61

Molecular Weight (Monoisotopic): 449.1344

AlogP: 5.47

#Rotatable Bonds: 6

Polar Surface Area: 63.17

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.97

CX LogP: 5.62

CX LogD: 5.62

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -2.11

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