1,1-dimethylethyl 4-({N-[(4'-ethylbiphenyl-4-yl)carbonyl]glycyl}amino)-3,4-dihydroisoquinoline-2(1H)-carboxylate

ID: ALA3717643

Chembl Id: CHEMBL3717643

PubChem CID: 58965386

Max Phase: Preclinical

Molecular Formula: C31H35N3O4

Molecular Weight: 513.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(-c2ccc(C(=O)NCC(=O)NC3CN(C(=O)OC(C)(C)C)Cc4ccccc43)cc2)cc1

Standard InChI:  InChI=1S/C31H35N3O4/c1-5-21-10-12-22(13-11-21)23-14-16-24(17-15-23)29(36)32-18-28(35)33-27-20-34(30(37)38-31(2,3)4)19-25-8-6-7-9-26(25)27/h6-17,27H,5,18-20H2,1-4H3,(H,32,36)(H,33,35)

Standard InChI Key:  AZTMCOHKAHMWOU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3717643

   tert-butyl 4-[[2-[[4-(4-ethylphenyl)benzoyl]amino]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

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: 513.64

Molecular Weight (Monoisotopic): 513.2628

AlogP: 5.25

#Rotatable Bonds: 6

Polar Surface Area: 87.74

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.10

CX Basic pKa:

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.47

Np Likeness Score: -1.00

References

1.  (2007)  Tao Kinase Modulators And Method Of Use, 

Source

Source(1):

• Patent Bioactivity Data