3-amino-N-(isoquinolin-6-yl)-2-phenylpropanamide

ID: ALA3770836

Chembl Id: CHEMBL3770836

PubChem CID: 46183900

Max Phase: Preclinical

Molecular Formula: C18H17N3O

Molecular Weight: 291.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1

Standard InChI:  InChI=1S/C18H17N3O/c19-11-17(13-4-2-1-3-5-13)18(22)21-16-7-6-15-12-20-9-8-14(15)10-16/h1-10,12,17H,11,19H2,(H,21,22)

Standard InChI Key:  GRFHEJWFORZSDZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3770836

   3-amino-N-isoquinolin-6-yl-2-phenylpropanamide

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: 291.35

Molecular Weight (Monoisotopic): 291.1372

AlogP: 2.92

#Rotatable Bonds: 4

Polar Surface Area: 68.01

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.49

CX Basic pKa: 8.69

CX LogP: 1.97

CX LogD: 0.66

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -0.94

References

1. Donegan RK, Lieberman RL..  (2016)  Discovery of Molecular Therapeutics for Glaucoma: Challenges, Successes, and Promising Directions.,  59  (3): [PMID:26356532] [10.1021/acs.jmedchem.5b00828]

2. Sturdivant JM, Royalty SM, Lin CW, Moore LA, Yingling JD, Laethem CL, Sherman B, Heintzelman GR, Kopczynski CC, deLong MA..  (2016)  Discovery of the ROCK inhibitor netarsudil for the treatment of open-angle glaucoma.,  26  (10): [PMID:27072905] [10.1016/j.bmcl.2016.03.104]

Source

Source(1):

• Scientific Literature