SID49728169

ID: ALA1496456

Chembl Id: CHEMBL1496456

PubChem CID: 3189214

Max Phase: Preclinical

Molecular Formula: C29H30N6O5S

Molecular Weight: 574.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NCC1CCCO1)c1ccc2ncccc2c1

Standard InChI:  InChI=1S/C29H30N6O5S/c1-2-39-22-10-4-3-9-21(22)35(29(38)26-23(30)24(27(31)36)34-41-26)25(28(37)33-16-19-8-6-14-40-19)18-11-12-20-17(15-18)7-5-13-32-20/h3-5,7,9-13,15,19,25H,2,6,8,14,16,30H2,1H3,(H2,31,36)(H,33,37)

Standard InChI Key:  KFNBCXQKWCDMIF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1496456

   4-amino-5-N-(2-ethoxyphenyl)-5-N-[2-oxo-2-(oxolan-2-ylmethylamino)-1-quinolin-6-ylethyl]-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: 574.66

Molecular Weight (Monoisotopic): 574.1998

AlogP: 3.45

#Rotatable Bonds: 10

Polar Surface Area: 162.76

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.76

CX Basic pKa: 4.45

CX LogP: 3.35

CX LogD: 3.34

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.26

Np Likeness Score: -1.65

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays