ID: ALA4216142

Max Phase: Preclinical

Molecular Formula: C25H18N2O3S2

Molecular Weight: 458.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3Cc2ccccc2)SC1=S

Standard InChI:  InChI=1S/C25H18N2O3S2/c28-23(29)15-27-24(30)22(32-25(27)31)13-17-10-11-21-19(12-17)18-8-4-5-9-20(18)26(21)14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H,28,29)/b22-13-

Standard InChI Key:  KINYKUCCHJFWSG-XKZIYDEJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 458.56

Molecular Weight (Monoisotopic): 458.0759

AlogP: 5.13

#Rotatable Bonds: 5

Polar Surface Area: 62.54

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.90

CX Basic pKa:

CX LogP: 5.51

CX LogD: 2.29

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: -1.23

References

1. Jiang H, Zhang WJ, Li PH, Wang J, Dong CZ, Zhang K, Chen HX, Du ZY..  (2018)  Synthesis and biological evaluation of novel carbazole-rhodanine conjugates as topoisomerase II inhibitors.,  28  (8): [PMID:29545100] [10.1016/j.bmcl.2018.03.017]

Source

Source(1):

• Scientific Literature