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

ID: ALA1270190

Chembl Id: CHEMBL1270190

PubChem CID: 52948289

Max Phase: Preclinical

Molecular Formula: C25H26N6O5S

Molecular Weight: 522.59

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H26N6O5S/c1-25(2,26)23(33)30-24-29-17(11-37-24)14-6-7-16(18(8-14)31-13-27-12-28-31)21(32)15-9-19(34-3)22(36-5)20(10-15)35-4/h6-13H,26H2,1-5H3,(H,29,30,33)

Standard InChI Key:  MSODDOSDWBLAGR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1270190

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

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: 522.59

Molecular Weight (Monoisotopic): 522.1685

AlogP: 3.32

#Rotatable Bonds: 9

Polar Surface Area: 143.48

Molecular Species: BASE

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.26

CX Basic pKa: 8.95

CX LogP: 2.02

CX LogD: 1.87

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -1.28

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