ID: ALA3233259

Max Phase: Preclinical

Molecular Formula: C29H35N3O6

Molecular Weight: 521.61

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C29H35N3O6/c1-20(2)38-25-11-7-22(8-12-25)29(35)32-23(18-28(33)34)17-21-5-9-24(10-6-21)37-16-4-14-30-27-19-26(36-3)13-15-31-27/h5-13,15,19-20,23H,4,14,16-18H2,1-3H3,(H,30,31)(H,32,35)(H,33,34)/t23-/m0/s1

Standard InChI Key:  PSZYZEZKPQGGPA-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: 521.61

Molecular Weight (Monoisotopic): 521.2526

AlogP: 4.57

#Rotatable Bonds: 15

Polar Surface Area: 119.01

Molecular Species: ZWITTERION

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.75

CX Basic pKa: 9.01

CX LogP: 2.13

CX LogD: 2.03

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -0.64

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