ID: ALA2436032

Max Phase: Preclinical

Molecular Formula: C43H36N4O5S

Molecular Weight: 720.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(-c2ccccc2)s1

Standard InChI:  InChI=1S/C43H36N4O5S/c48-38(23-20-32-26-44-36-17-8-7-16-35(32)36)46-37(24-28-18-21-34(22-19-28)52-27-29-10-3-1-4-11-29)42-47-39(40(53-42)30-12-5-2-6-13-30)41(49)45-33-15-9-14-31(25-33)43(50)51/h1-19,21-22,25-26,37,44H,20,23-24,27H2,(H,45,49)(H,46,48)(H,50,51)/t37-/m0/s1

Standard InChI Key:  LLWBBMHHXGZFEC-QNGWXLTQSA-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: 720.85

Molecular Weight (Monoisotopic): 720.2406

AlogP: 8.85

#Rotatable Bonds: 14

Polar Surface Area: 133.41

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.92

CX Basic pKa:

CX LogP: 8.60

CX LogD: 5.39

Aromatic Rings: 7

Heavy Atoms: 53

QED Weighted: 0.09

Np Likeness Score: -0.80

References

1. Chen YT, Tang CL, Ma WP, Gao LX, Wei Y, Zhang W, Li JY, Li J, Nan FJ..  (2013)  Design, synthesis, and biological evaluation of novel 2-ethyl-5-phenylthiazole-4-carboxamide derivatives as protein tyrosine phosphatase 1B inhibitors with improved cellular efficacy.,  69  [PMID:24090912] [10.1016/j.ejmech.2013.09.017]

Source

Source(1):

• Scientific Literature