ID: ALA2436041

Max Phase: Preclinical

Molecular Formula: C43H35ClN4O5S

Molecular Weight: 755.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)c1nc(C(=O)Nc2ccc(Cl)c(C(=O)O)c2)c(-c2ccccc2)s1

Standard InChI:  InChI=1S/C43H35ClN4O5S/c44-35-21-18-31(24-34(35)43(51)52)46-41(50)39-40(29-11-5-2-6-12-29)54-42(48-39)37(47-38(49)22-17-30-25-45-36-14-8-7-13-33(30)36)23-27-15-19-32(20-16-27)53-26-28-9-3-1-4-10-28/h1-16,18-21,24-25,37,45H,17,22-23,26H2,(H,46,50)(H,47,49)(H,51,52)/t37-/m0/s1

Standard InChI Key:  FBNXJOLCDQNHSC-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: 755.30

Molecular Weight (Monoisotopic): 754.2017

AlogP: 9.51

#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: 2.90

CX Basic pKa:

CX LogP: 9.20

CX LogD: 5.72

Aromatic Rings: 7

Heavy Atoms: 54

QED Weighted: 0.09

Np Likeness Score: -0.94

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