ID: ALA5281890

Max Phase: Preclinical

Molecular Formula: C22H18ClN5OS

Molecular Weight: 435.94

Representations

Canonical SMILES:  CCn1cc(-c2cc(/N=C3/NC(=O)CS3)n(-c3cccc(Cl)c3)n2)c2ccccc21

Standard InChI:  InChI=1S/C22H18ClN5OS/c1-2-27-12-17(16-8-3-4-9-19(16)27)18-11-20(24-22-25-21(29)13-30-22)28(26-18)15-7-5-6-14(23)10-15/h3-12H,2,13H2,1H3,(H,24,25,29)

Standard InChI Key:  LHPLYCZZJWLKLI-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: 435.94

Molecular Weight (Monoisotopic): 435.0921

AlogP: 5.02

#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: 0.86

CX LogP: 5.28

CX LogD: 5.05

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -1.65

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