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

ID: ALA3716137

Chembl Id: CHEMBL3716137

PubChem CID: 57951263

Max Phase: Preclinical

Molecular Formula: C17H14ClN5O2S

Molecular Weight: 387.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc2ccc3[nH]ncc3c2s1)C(CO)Nc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C17H14ClN5O2S/c18-9-1-3-10(4-2-9)20-14(8-24)16(25)22-17-21-13-6-5-12-11(7-19-23-12)15(13)26-17/h1-7,14,20,24H,8H2,(H,19,23)(H,21,22,25)

Standard InChI Key:  PXKQKKHBHPRTEG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3716137

   2-(4-chloroanilino)-3-hydroxy-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: 387.85

Molecular Weight (Monoisotopic): 387.0557

AlogP: 3.24

#Rotatable Bonds: 5

Polar Surface Area: 102.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.71

CX Basic pKa: 1.60

CX LogP: 2.63

CX LogD: 2.47

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.42

Np Likeness Score: -1.99

References

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

Source

Source(1):

• Patent Bioactivity Data