ID: ALA4211681

Max Phase: Preclinical

Molecular Formula: C25H17FN2O3S2

Molecular Weight: 476.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3Cc2cccc(F)c2)SC1=S

Standard InChI:  InChI=1S/C25H17FN2O3S2/c26-17-5-3-4-16(10-17)13-27-20-7-2-1-6-18(20)19-11-15(8-9-21(19)27)12-22-24(31)28(14-23(29)30)25(32)33-22/h1-12H,13-14H2,(H,29,30)/b22-12-

Standard InChI Key:  UPVPMNKRNFAJMX-UUYOSTAYSA-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: 476.55

Molecular Weight (Monoisotopic): 476.0665

AlogP: 5.27

#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: 5.65

CX LogD: 2.44

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -1.61

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