ID: ALA4465637

Max Phase: Preclinical

Molecular Formula: C21H14ClN5OS2

Molecular Weight: 451.96

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cn2c(C=C3C(=O)Nc4cc(Cl)ccc43)c(-c3c(C)nc4sccn34)nc2s1

Standard InChI:  InChI=1S/C21H14ClN5OS2/c1-10-9-27-16(8-14-13-4-3-12(22)7-15(13)24-19(14)28)17(25-21(27)30-10)18-11(2)23-20-26(18)5-6-29-20/h3-9H,1-2H3,(H,24,28)

Standard InChI Key:  ZSVVMCGDZNCTOX-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 451.96

Molecular Weight (Monoisotopic): 451.0328

AlogP: 5.53

#Rotatable Bonds: 2

Polar Surface Area: 63.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.08

CX Basic pKa: 3.60

CX LogP: 4.16

CX LogD: 4.16

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -1.62

References

1. Morigi R, Locatelli A, Leoni A, Rambaldi M, Bortolozzi R, Mattiuzzo E, Ronca R, Maccarinelli F, Hamel E, Bai R, Brancale A, Viola G..  (2019)  Synthesis, in vitro and in vivo biological evaluation of substituted 3-(5-imidazo[2,1-b]thiazolylmethylene)-2-indolinones as new potent anticancer agents.,  166  [PMID:30784885] [10.1016/j.ejmech.2019.01.049]

Source

Source(1):

• Scientific Literature