ID: ALA4475724

Max Phase: Preclinical

Molecular Formula: C32H23BrN2O4S2

Molecular Weight: 643.58

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4ccc(Br)cc4)ccc3c2)SC1=S

Standard InChI:  InChI=1S/C32H23BrN2O4S2/c33-24-10-6-19(7-11-24)18-39-25-12-9-21-13-20(5-8-22(21)15-25)14-29-30(36)35(32(40)41-29)28(31(37)38)16-23-17-34-27-4-2-1-3-26(23)27/h1-15,17,28,34H,16,18H2,(H,37,38)/b29-14-

Standard InChI Key:  NZUUNLGIKOLXCV-NUJZUDFISA-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: 643.58

Molecular Weight (Monoisotopic): 642.0283

AlogP: 7.56

#Rotatable Bonds: 8

Polar Surface Area: 82.63

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.96

CX Basic pKa:

CX LogP: 8.09

CX LogD: 4.91

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.13

Np Likeness Score: -0.89

References

1. Liu H, Sun D, Du H, Zheng C, Li J, Piao H, Li J, Sun L..  (2019)  Synthesis and biological evaluation of tryptophan-derived rhodanine derivatives as PTP1B inhibitors and anti-bacterial agents.,  172  [PMID:30978561] [10.1016/j.ejmech.2019.03.059]

Source

Source(1):

• Scientific Literature