ID: ALA2436030

Max Phase: Preclinical

Molecular Formula: C39H37N3O5S

Molecular Weight: 659.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cccc(NC(=O)c2nc([C@H](Cc3ccc(OCc4ccccc4)cc3)NC(=O)C3CCCCC3)sc2-c2ccccc2)c1

Standard InChI:  InChI=1S/C39H37N3O5S/c43-36(29-15-8-3-9-16-29)41-33(23-26-19-21-32(22-20-26)47-25-27-11-4-1-5-12-27)38-42-34(35(48-38)28-13-6-2-7-14-28)37(44)40-31-18-10-17-30(24-31)39(45)46/h1-2,4-7,10-14,17-22,24,29,33H,3,8-9,15-16,23,25H2,(H,40,44)(H,41,43)(H,45,46)/t33-/m0/s1

Standard InChI Key:  RXDVRRLCEKEDMY-XIFFEERXSA-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: 659.81

Molecular Weight (Monoisotopic): 659.2454

AlogP: 8.32

#Rotatable Bonds: 12

Polar Surface Area: 117.62

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.92

CX Basic pKa:

CX LogP: 8.33

CX LogD: 5.13

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.12

Np Likeness Score: -0.97

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