ID: ALA3233262

Max Phase: Preclinical

Molecular Formula: C26H32N4O6S

Molecular Weight: 528.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)NO)NS(=O)(=O)c3ccc(C)cc3)cc2)c1

Standard InChI:  InChI=1S/C26H32N4O6S/c1-19-4-10-24(11-5-19)37(33,34)30-21(17-26(31)29-32)16-20-6-8-22(9-7-20)36-15-3-13-27-25-18-23(35-2)12-14-28-25/h4-12,14,18,21,30,32H,3,13,15-17H2,1-2H3,(H,27,28)(H,29,31)/t21-/m0/s1

Standard InChI Key:  FNEQKUNCUDEQIC-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: 528.63

Molecular Weight (Monoisotopic): 528.2043

AlogP: 3.06

#Rotatable Bonds: 14

Polar Surface Area: 138.88

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.93

CX Basic pKa: 7.95

CX LogP: 2.35

CX LogD: 2.03

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.14

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