methyl 3-(2-(6H-thiazolo[5,4-e]indazol-2-ylamino)-2-oxoethylamino)benzoate

ID: ALA3719319

Chembl Id: CHEMBL3719319

PubChem CID: 57951384

Max Phase: Preclinical

Molecular Formula: C18H15N5O3S

Molecular Weight: 381.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cccc(NCC(=O)Nc2nc3ccc4[nH]ncc4c3s2)c1

Standard InChI:  InChI=1S/C18H15N5O3S/c1-26-17(25)10-3-2-4-11(7-10)19-9-15(24)22-18-21-14-6-5-13-12(8-20-23-13)16(14)27-18/h2-8,19H,9H2,1H3,(H,20,23)(H,21,22,24)

Standard InChI Key:  UKIZAQQWJSEFEW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3719319

   methyl 3-[[2-oxo-2-(6H-pyrazolo[3,4-g][1,3]benzothiazol-2-ylamino)ethyl]amino]benzoate

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: 381.42

Molecular Weight (Monoisotopic): 381.0896

AlogP: 3.01

#Rotatable Bonds: 5

Polar Surface Area: 109.00

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.77

CX Basic pKa: 1.74

CX LogP: 2.51

CX LogD: 2.36

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.46

Np Likeness Score: -2.28

References

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

Source

Source(1):

• Patent Bioactivity Data