ID: ALA5277541

Max Phase: Preclinical

Molecular Formula: C23H20BrN5OS

Molecular Weight: 494.42

Representations

Canonical SMILES:  CCc1ccccc1-n1nc(-c2cn(C)c3ccc(Br)cc23)cc1/N=C1/NC(=O)CS1

Standard InChI:  InChI=1S/C23H20BrN5OS/c1-3-14-6-4-5-7-19(14)29-21(25-23-26-22(30)13-31-23)11-18(27-29)17-12-28(2)20-9-8-15(24)10-16(17)20/h4-12H,3,13H2,1-2H3,(H,25,26,30)

Standard InChI Key:  CRINLXXUAAMFCL-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: 494.42

Molecular Weight (Monoisotopic): 493.0572

AlogP: 5.21

#Rotatable Bonds: 4

Polar Surface Area: 64.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.57

CX Basic pKa: 0.84

CX LogP: 6.04

CX LogD: 5.82

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -1.10

References

1. Soni JP, Chilvery S, Sharma A, Reddy GN, Godugu C, Shankaraiah N..  (2023)  Design, synthesis and in vitro cytotoxicity evaluation of indolo-pyrazoles grafted with thiazolidinone as tubulin polymerization inhibitors.,  14  (3): [PMID:36970141] [10.1039/d2md00442a]

Source

Source(1):

• Scientific Literature