3-(4-methoxyphenyl)-3-(5-oxo-5-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pentanamido)propanoic acid hydrochloride

ID: ALA1208914

Chembl Id: CHEMBL1208914

PubChem CID: 49862066

Max Phase: Preclinical

Molecular Formula: C24H30ClN3O5

Molecular Weight: 439.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(CC(=O)O)NC(=O)CCCC(=O)Nc2ccc3c(c2)CNCC3)cc1.Cl

Standard InChI:  InChI=1S/C24H29N3O5.ClH/c1-32-20-9-6-17(7-10-20)21(14-24(30)31)27-23(29)4-2-3-22(28)26-19-8-5-16-11-12-25-15-18(16)13-19;/h5-10,13,21,25H,2-4,11-12,14-15H2,1H3,(H,26,28)(H,27,29)(H,30,31);1H

Standard InChI Key:  WZELTBNRBAJYKL-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: 439.51

Molecular Weight (Monoisotopic): 439.2107

AlogP: 2.78

#Rotatable Bonds: 10

Polar Surface Area: 116.76

Molecular Species: ZWITTERION

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.09

CX Basic pKa: 8.62

CX LogP: -0.64

CX LogD: -0.66

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -0.60

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