3-(benzo[d][1,3]dioxol-5-yl)-3-(5-oxo-5-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pentanamido)propanoic acid hydrochloride

ID: ALA1208980

Chembl Id: CHEMBL1208980

PubChem CID: 49862105

Max Phase: Preclinical

Molecular Formula: C24H28ClN3O6

Molecular Weight: 453.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C(O)CC(NC(=O)CCCC(=O)Nc1ccc2c(c1)CNCC2)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C24H27N3O6.ClH/c28-22(26-18-6-4-15-8-9-25-13-17(15)10-18)2-1-3-23(29)27-19(12-24(30)31)16-5-7-20-21(11-16)33-14-32-20;/h4-7,10-11,19,25H,1-3,8-9,12-14H2,(H,26,28)(H,27,29)(H,30,31);1H

Standard InChI Key:  NCLJCLRPKWSZNI-UHFFFAOYSA-N

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: 453.50

Molecular Weight (Monoisotopic): 453.1900

AlogP: 2.50

#Rotatable Bonds: 9

Polar Surface Area: 125.99

Molecular Species: ZWITTERION

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.46

CX Basic pKa: 8.62

CX LogP: -0.85

CX LogD: -0.88

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -0.45

References

1. Krysko AA, Krysko OL, Kabanova TA, Andronati SA, Kabanov VM..  (2010)  Derivatives of tetrahydroisoquinoline: synthesis and initial evaluation of novel non-peptide antagonists of the alpha(IIb)beta(3)-integrin.,  20  (15): [PMID:20598885] [10.1016/j.bmcl.2010.06.051]

Source

Source(1):

• Scientific Literature