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

ID: ALA1209774

Chembl Id: CHEMBL1209774

PubChem CID: 49862723

Max Phase: Preclinical

Molecular Formula: C22H26ClN3O4

Molecular Weight: 395.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2)c1ccccc1

Standard InChI:  InChI=1S/C22H25N3O4.ClH/c26-20(24-18-7-6-15-10-11-23-14-17(15)12-18)8-9-21(27)25-19(13-22(28)29)16-4-2-1-3-5-16;/h1-7,12,19,23H,8-11,13-14H2,(H,24,26)(H,25,27)(H,28,29);1H

Standard InChI Key:  OFGYCSODIIHFRZ-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: 395.46

Molecular Weight (Monoisotopic): 395.1845

AlogP: 2.38

#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: 4.21

CX Basic pKa: 8.62

CX LogP: -0.92

CX LogD: -0.94

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -0.68

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