N-(4-(3-(1H-1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl)thiazol-2-yl)-2-aminoacetamide

ID: ALA1270081

Chembl Id: CHEMBL1270081

PubChem CID: 44243358

Max Phase: Preclinical

Molecular Formula: C23H22N6O5S

Molecular Weight: 494.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)c2ccc(-c3csc(NC(=O)CN)n3)cc2-n2cncn2)cc(OC)c1OC

Standard InChI:  InChI=1S/C23H22N6O5S/c1-32-18-7-14(8-19(33-2)22(18)34-3)21(31)15-5-4-13(6-17(15)29-12-25-11-26-29)16-10-35-23(27-16)28-20(30)9-24/h4-8,10-12H,9,24H2,1-3H3,(H,27,28,30)

Standard InChI Key:  JZSQWKWWHZAKEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1270081

   2-amino-N-[4-[3-(1,2,4-triazol-1-yl)-4-(3,4,5-trimethoxybenzoyl)phenyl]-1,3-thiazol-2-yl]acetamide

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

Calculated Properties

Molecular Weight: 494.53

Molecular Weight (Monoisotopic): 494.1372

AlogP: 2.54

#Rotatable Bonds: 9

Polar Surface Area: 143.48

Molecular Species: BASE

HBA: 11

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.80

CX Basic pKa: 8.75

CX LogP: 1.28

CX LogD: 1.18

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -1.50

References

1. Lee J, Bae S, Lee SH, Choi H, Kim YH, Kim SJ, Park GT, Moon SK, Kim DH, Lee S, Ahn SK, Choi NS, Lee KJ..  (2010)  Discovery of a potent tubulin polymerization inhibitor: synthesis and evaluation of water-soluble prodrugs of benzophenone analog.,  20  (21): [PMID:20850313] [10.1016/j.bmcl.2010.05.060]

Source

Source(1):

• Scientific Literature