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

ID: ALA1208912

Chembl Id: CHEMBL1208912

PubChem CID: 46911723

Max Phase: Preclinical

Molecular Formula: C23H26ClN3O6

Molecular Weight: 439.47

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H25N3O6.ClH/c27-21(25-17-3-1-14-7-8-24-12-16(14)9-17)5-6-22(28)26-18(11-23(29)30)15-2-4-19-20(10-15)32-13-31-19;/h1-4,9-10,18,24H,5-8,11-13H2,(H,25,27)(H,26,28)(H,29,30);1H

Standard InChI Key:  DDQGJVDFMFXHHZ-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: 439.47

Molecular Weight (Monoisotopic): 439.1743

AlogP: 2.11

#Rotatable Bonds: 8

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: 3.71

CX Basic pKa: 8.62

CX LogP: -1.30

CX LogD: -1.32

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -0.48

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