ID: ALA4202977

Max Phase: Preclinical

Molecular Formula: C26H17F3N2O3S2

Molecular Weight: 526.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CN1C(=O)/C(=C/c2ccc3c(c2)c2ccccc2n3Cc2ccc(C(F)(F)F)cc2)SC1=S

Standard InChI:  InChI=1S/C26H17F3N2O3S2/c27-26(28,29)17-8-5-15(6-9-17)13-30-20-4-2-1-3-18(20)19-11-16(7-10-21(19)30)12-22-24(34)31(14-23(32)33)25(35)36-22/h1-12H,13-14H2,(H,32,33)/b22-12-

Standard InChI Key:  FKBHNHCDMAVDHW-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: 526.56

Molecular Weight (Monoisotopic): 526.0633

AlogP: 6.15

#Rotatable Bonds: 5

Polar Surface Area: 62.54

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.90

CX Basic pKa:

CX LogP: 6.39

CX LogD: 3.17

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.25

Np Likeness Score: -1.37

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