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

ID: ALA1208851

Chembl Id: CHEMBL1208851

PubChem CID: 49862020

Max Phase: Preclinical

Molecular Formula: C23H28ClN3O5

Molecular Weight: 425.49

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H27N3O5.ClH/c1-31-19-6-3-16(4-7-19)20(13-23(29)30)26-22(28)9-8-21(27)25-18-5-2-15-10-11-24-14-17(15)12-18;/h2-7,12,20,24H,8-11,13-14H2,1H3,(H,25,27)(H,26,28)(H,29,30);1H

Standard InChI Key:  WCSLITXVJWGIQJ-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: 425.49

Molecular Weight (Monoisotopic): 425.1951

AlogP: 2.39

#Rotatable Bonds: 9

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: 4.03

CX Basic pKa: 8.62

CX LogP: -1.08

CX LogD: -1.10

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -0.63

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