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

ID: ALA1209861

Chembl Id: CHEMBL1209861

PubChem CID: 49862798

Max Phase: Preclinical

Molecular Formula: C22H25ClFN3O4

Molecular Weight: 413.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1cccc(F)c1

Standard InChI:  InChI=1S/C22H24FN3O4.ClH/c23-17-3-1-2-15(10-17)19(12-22(29)30)26-21(28)7-6-20(27)25-18-5-4-14-8-9-24-13-16(14)11-18;/h1-5,10-11,19,24H,6-9,12-13H2,(H,25,27)(H,26,28)(H,29,30);1H

Standard InChI Key:  IHAVMPJHKUSNNX-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: 413.45

Molecular Weight (Monoisotopic): 413.1751

AlogP: 2.52

#Rotatable Bonds: 8

Polar Surface Area: 107.53

Molecular Species: ZWITTERION

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.04

CX Basic pKa: 8.62

CX LogP: -0.78

CX LogD: -0.80

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -0.97

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