SID49645200

ID: ALA1443947

Chembl Id: CHEMBL1443947

PubChem CID: 3178801

Max Phase: Preclinical

Molecular Formula: C22H30ClN5O3S

Molecular Weight: 480.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CC(C(=O)NC(C)(C)C)N(Cc1ccccc1Cl)C(=O)c1snc(C(N)=O)c1N

Standard InChI:  InChI=1S/C22H30ClN5O3S/c1-12(2)10-15(20(30)26-22(3,4)5)28(11-13-8-6-7-9-14(13)23)21(31)18-16(24)17(19(25)29)27-32-18/h6-9,12,15H,10-11,24H2,1-5H3,(H2,25,29)(H,26,30)

Standard InChI Key:  HHUKDEWVWCKDBD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1443947

   4-amino-5-N-[1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl]-5-N-[(2-chlorophenyl)methyl]-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: 480.03

Molecular Weight (Monoisotopic): 479.1758

AlogP: 3.45

#Rotatable Bonds: 8

Polar Surface Area: 131.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.83

CX Basic pKa: ┄

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.53

Np Likeness Score: -1.60

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays