SID49733011

ID: ALA1882719

Chembl Id: CHEMBL1882719

PubChem CID: 3177708

Max Phase: Preclinical

Molecular Formula: C27H25N5O5S

Molecular Weight: 531.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCc1ccccc1)c1ccc(O)cc1

Standard InChI:  InChI=1S/C27H25N5O5S/c1-37-20-10-6-5-9-19(20)32(27(36)24-21(28)22(25(29)34)31-38-24)23(17-11-13-18(33)14-12-17)26(35)30-15-16-7-3-2-4-8-16/h2-14,23,33H,15,28H2,1H3,(H2,29,34)(H,30,35)

Standard InChI Key:  RWGNDQGHWMJMET-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1882719

   4-amino-5-N-[2-(benzylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

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: 531.59

Molecular Weight (Monoisotopic): 531.1576

AlogP: 3.24

#Rotatable Bonds: 9

Polar Surface Area: 160.87

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.47

CX Basic pKa: ┄

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -1.37

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays