ID: ALA3403240

Max Phase: Preclinical

Molecular Formula: C18H14BrNO3S

Molecular Weight: 404.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(=O)/C(=C/c2ccc(OCCc3ccccc3)c(Br)c2)S1

Standard InChI:  InChI=1S/C18H14BrNO3S/c19-14-10-13(11-16-17(21)20-18(22)24-16)6-7-15(14)23-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,20,21,22)/b16-11-

Standard InChI Key:  SIFWHILFECGYHK-WJDWOHSUSA-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: 404.29

Molecular Weight (Monoisotopic): 402.9878

AlogP: 4.39

#Rotatable Bonds: 5

Polar Surface Area: 55.40

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.35

CX Basic pKa:

CX LogP: 4.47

CX LogD: 3.44

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -0.93

References

1. Piao YL, Ram Song A, Cho H..  (2015)  Cell-based biological evaluations of 5-(3-bromo-4-phenethoxybenzylidene)thiazolidine-2,4-dione as promising wound healing agent.,  23  (9): [PMID:25801150] [10.1016/j.bmc.2015.03.010]

Source

Source(1):

• Scientific Literature