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

ID: ALA1208853

Chembl Id: CHEMBL1208853

PubChem CID: 49862024

Max Phase: Preclinical

Molecular Formula: C24H30ClN3O6

Molecular Weight: 455.51

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H29N3O6.ClH/c1-32-20-6-4-16(12-21(20)33-2)19(13-24(30)31)27-23(29)8-7-22(28)26-18-5-3-15-9-10-25-14-17(15)11-18;/h3-6,11-12,19,25H,7-10,13-14H2,1-2H3,(H,26,28)(H,27,29)(H,30,31);1H

Standard InChI Key:  LVIULHKIWXEHDU-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: 455.51

Molecular Weight (Monoisotopic): 455.2056

AlogP: 2.40

#Rotatable Bonds: 10

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: 3.90

CX Basic pKa: 8.62

CX LogP: -1.24

CX LogD: -1.26

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -0.49

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