1-(4-chlorophenylamino)-N-(4-methyl-6H-thiazolo[5,4-e]indazol-2-yl)cyclopropanecarboxamide

ID: ALA3714916

Chembl Id: CHEMBL3714916

PubChem CID: 57951432

Max Phase: Preclinical

Molecular Formula: C19H16ClN5OS

Molecular Weight: 397.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2[nH]ncc2c2sc(NC(=O)C3(Nc4ccc(Cl)cc4)CC3)nc12

Standard InChI:  InChI=1S/C19H16ClN5OS/c1-10-8-14-13(9-21-25-14)16-15(10)22-18(27-16)23-17(26)19(6-7-19)24-12-4-2-11(20)3-5-12/h2-5,8-9,24H,6-7H2,1H3,(H,21,25)(H,22,23,26)

Standard InChI Key:  YIAIWVFWUCOYKA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3714916

   1-(4-chloroanilino)-N-(4-methyl-6H-pyrazolo[3,4-g][1,3]benzothiazol-2-yl)cyclopropane-1-carboxamide

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: 397.89

Molecular Weight (Monoisotopic): 397.0764

AlogP: 4.72

#Rotatable Bonds: 4

Polar Surface Area: 82.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.74

CX Basic pKa: 1.91

CX LogP: 4.32

CX LogD: 4.16

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.47

Np Likeness Score: -1.93

References

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

Source

Source(1):

• Patent Bioactivity Data