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

ID: ALA1208979

Chembl Id: CHEMBL1208979

PubChem CID: 49862103

Max Phase: Preclinical

Molecular Formula: C25H32ClN3O6

Molecular Weight: 469.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(CC(=O)O)NC(=O)CCCC(=O)Nc2ccc3c(c2)CNCC3)cc1OC.Cl

Standard InChI:  InChI=1S/C25H31N3O6.ClH/c1-33-21-9-7-17(13-22(21)34-2)20(14-25(31)32)28-24(30)5-3-4-23(29)27-19-8-6-16-10-11-26-15-18(16)12-19;/h6-9,12-13,20,26H,3-5,10-11,14-15H2,1-2H3,(H,27,29)(H,28,30)(H,31,32);1H

Standard InChI Key:  AEPAWKLLGJFXNV-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: 469.54

Molecular Weight (Monoisotopic): 469.2213

AlogP: 2.79

#Rotatable Bonds: 11

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: 3.95

CX Basic pKa: 8.62

CX LogP: -0.79

CX LogD: -0.81

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -0.47

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