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

ID: ALA3718596

Chembl Id: CHEMBL3718596

PubChem CID: 57951392

Max Phase: Preclinical

Molecular Formula: C24H19ClN6O2S

Molecular Weight: 490.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cc(NC(C(=O)Nc2nc3ccc4[nH]ncc4c3s2)c2ccccc2)ccc1Cl

Standard InChI:  InChI=1S/C24H19ClN6O2S/c1-13(32)27-20-11-15(7-8-17(20)25)28-21(14-5-3-2-4-6-14)23(33)30-24-29-19-10-9-18-16(12-26-31-18)22(19)34-24/h2-12,21,28H,1H3,(H,26,31)(H,27,32)(H,29,30,33)

Standard InChI Key:  GSWIWXJHDSLEQI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3718596

   2-(3-acetamido-4-chloroanilino)-2-phenyl-N-(6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl)acetamide

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: 490.98

Molecular Weight (Monoisotopic): 490.0979

AlogP: 5.58

#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: 7.68

CX Basic pKa: 1.41

CX LogP: 4.28

CX LogD: 4.11

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -2.15

References

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

Source

Source(1):

• Patent Bioactivity Data