ID: ALA3233258

Max Phase: Preclinical

Molecular Formula: C26H29N3O4

Molecular Weight: 447.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccccc3)cc2)n1

Standard InChI:  InChI=1S/C26H29N3O4/c1-19-7-5-10-24(28-19)27-15-6-16-33-23-13-11-20(12-14-23)17-22(18-25(30)31)29-26(32)21-8-3-2-4-9-21/h2-5,7-14,22H,6,15-18H2,1H3,(H,27,28)(H,29,32)(H,30,31)/t22-/m0/s1

Standard InChI Key:  AZJXRTUXACPMAY-QFIPXVFZSA-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

Properties

Molecular Weight: 447.54

Molecular Weight (Monoisotopic): 447.2158

AlogP: 4.09

#Rotatable Bonds: 12

Polar Surface Area: 100.55

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.01

CX Basic pKa: 7.41

CX LogP: 1.35

CX LogD: 1.08

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -0.86

References

1. Neubauer S, Rechenmacher F, Brimioulle R, Di Leva FS, Bochen A, Sobahi TR, Schottelius M, Novellino E, Mas-Moruno C, Marinelli L, Kessler H..  (2014)  Pharmacophoric modifications lead to superpotent αvβ3 integrin ligands with suppressed α5β1 activity.,  57  (8): [PMID:24654918] [10.1021/jm500092w]

Source

Source(1):

• Scientific Literature