ID: ALA3233263

Max Phase: Preclinical

Molecular Formula: C26H28FN3O5

Molecular Weight: 481.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(F)cc3)cc2)c1

Standard InChI:  InChI=1S/C26H28FN3O5/c1-34-23-11-13-29-24(17-23)28-12-2-14-35-22-9-3-18(4-10-22)15-21(16-25(31)32)30-26(33)19-5-7-20(27)8-6-19/h3-11,13,17,21H,2,12,14-16H2,1H3,(H,28,29)(H,30,33)(H,31,32)/t21-/m0/s1

Standard InChI Key:  YJVQTPGCEVENKR-NRFANRHFSA-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: 481.52

Molecular Weight (Monoisotopic): 481.2013

AlogP: 3.93

#Rotatable Bonds: 13

Polar Surface Area: 109.78

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.93

CX Basic pKa: 8.01

CX LogP: 1.65

CX LogD: 1.56

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -0.76

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