3-(benzo[d][1,3]dioxol-5-yl)-3-(4-(isoindolin-5-ylamino)-4-oxobutanamido)propanoic acid

ID: ALA1209692

Chembl Id: CHEMBL1209692

PubChem CID: 11975697

Max Phase: Preclinical

Molecular Formula: C22H23N3O6

Molecular Weight: 425.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C22H23N3O6/c26-20(24-16-3-1-14-10-23-11-15(14)7-16)5-6-21(27)25-17(9-22(28)29)13-2-4-18-19(8-13)31-12-30-18/h1-4,7-8,17,23H,5-6,9-12H2,(H,24,26)(H,25,27)(H,28,29)

Standard InChI Key:  TYTHBXMTSPUPRQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1209692

   3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid

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: 425.44

Molecular Weight (Monoisotopic): 425.1587

AlogP: 2.07

#Rotatable Bonds: 8

Polar Surface Area: 125.99

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.70

CX Basic pKa: 8.40

CX LogP: -1.59

CX LogD: -1.62

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.51

Np Likeness Score: -0.50

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