ID: ALA3233261

Max Phase: Preclinical

Molecular Formula: C29H36N4O6

Molecular Weight: 536.63

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C29H36N4O6/c1-20(2)39-25-11-7-22(8-12-25)29(35)32-23(18-28(34)33-36)17-21-5-9-24(10-6-21)38-16-4-14-30-27-19-26(37-3)13-15-31-27/h5-13,15,19-20,23,36H,4,14,16-18H2,1-3H3,(H,30,31)(H,32,35)(H,33,34)/t23-/m0/s1

Standard InChI Key:  KLEHWASEBVWGNR-QHCPKHFHSA-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: 536.63

Molecular Weight (Monoisotopic): 536.2635

AlogP: 4.00

#Rotatable Bonds: 15

Polar Surface Area: 131.04

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.64

CX Basic pKa: 9.25

CX LogP: 2.69

CX LogD: 2.37

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.13

Np Likeness Score: -0.60

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