4-(3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate

ID: ALA3794389

Chembl Id: CHEMBL3794389

Cas Number: 1254032-17-1

PubChem CID: 59563729

Max Phase: Preclinical

Molecular Formula: C28H27N3O3

Molecular Weight: 453.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)OCc2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1

Standard InChI:  InChI=1S/C28H27N3O3/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32)

Standard InChI Key:  OURRXQUGYQRVML-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3794389

   4-(3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl)benzyl 2,4-dimethylbenzoate

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: 453.54

Molecular Weight (Monoisotopic): 453.2052

AlogP: 4.89

#Rotatable Bonds: 7

Polar Surface Area: 94.31

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.49

CX Basic pKa: 8.69

CX LogP: 4.73

CX LogD: 3.42

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -0.93

References

1. 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