5-(1-(6H-thiazolo[5,4-e]indazol-2-ylcarbamoyl)cyclopropylamino)-2-chloro-N-methylbenzamide

ID: ALA3717989

Chembl Id: CHEMBL3717989

PubChem CID: 23642203

Max Phase: Preclinical

Molecular Formula: C20H17ClN6O2S

Molecular Weight: 440.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(NC2(C(=O)Nc3nc4ccc5[nH]ncc5c4s3)CC2)ccc1Cl

Standard InChI:  InChI=1S/C20H17ClN6O2S/c1-22-17(28)11-8-10(2-3-13(11)21)26-20(6-7-20)18(29)25-19-24-15-5-4-14-12(9-23-27-14)16(15)30-19/h2-5,8-9,26H,6-7H2,1H3,(H,22,28)(H,23,27)(H,24,25,29)

Standard InChI Key:  FVEIPMUKOTZXBA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3717989

   2-chloro-N-methyl-5-[[1-(6H-pyrazolo[3,4-g][1,3]benzothiazol-2-ylcarbamoyl)cyclopropyl]amino]benzamide

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: 440.92

Molecular Weight (Monoisotopic): 440.0822

AlogP: 3.77

#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: 7.69

CX Basic pKa: 1.59

CX LogP: 2.88

CX LogD: 2.71

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -2.13

References

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

Source

Source(1):

• Patent Bioactivity Data