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

ID: ALA3718650

Chembl Id: CHEMBL3718650

PubChem CID: 57951344

Max Phase: Preclinical

Molecular Formula: C20H19ClN6O2S

Molecular Weight: 442.93

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H19ClN6O2S/c1-10(28)23-16-8-11(4-5-13(16)21)26-20(2,3)18(29)25-19-24-15-7-6-14-12(9-22-27-14)17(15)30-19/h4-9,26H,1-3H3,(H,22,27)(H,23,28)(H,24,25,29)

Standard InChI Key:  UCVRLTXXBKZAOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3718650

   2-(3-acetamido-4-chloroanilino)-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: 442.93

Molecular Weight (Monoisotopic): 442.0979

AlogP: 4.61

#Rotatable Bonds: 5

Polar Surface Area: 111.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.70

CX Basic pKa: 1.92

CX LogP: 3.35

CX LogD: 3.18

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -2.18

References

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

Source

Source(1):

• Patent Bioactivity Data