2-(4-chloro-3-propionamidophenylamino)-2-methyl-N-(6H-thiazolo[5,4-e]indazol-2-yl)propanamide

ID: ALA3718849

Chembl Id: CHEMBL3718849

PubChem CID: 57951269

Max Phase: Preclinical

Molecular Formula: C21H21ClN6O2S

Molecular Weight: 456.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)Nc1cc(NC(C)(C)C(=O)Nc2nc3ccc4[nH]ncc4c3s2)ccc1Cl

Standard InChI:  InChI=1S/C21H21ClN6O2S/c1-4-17(29)24-16-9-11(5-6-13(16)22)27-21(2,3)19(30)26-20-25-15-8-7-14-12(10-23-28-14)18(15)31-20/h5-10,27H,4H2,1-3H3,(H,23,28)(H,24,29)(H,25,26,30)

Standard InChI Key:  AJPNQVZYWOGOKN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3718849

   2-[4-chloro-3-(propanoylamino)anilino]-2-methyl-N-(6H-pyrazolo[3,4-g][1,3]benzothiazol-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: 456.96

Molecular Weight (Monoisotopic): 456.1135

AlogP: 5.00

#Rotatable Bonds: 6

Polar Surface Area: 111.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.70

CX Basic pKa: 1.92

CX LogP: 4.05

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: -2.27

References

1.  (2011)  alpha-amino acid derivatives and medicaments containing the same as an active ingredient, 

Source

Source(1):

• Patent Bioactivity Data