ID: ALA87130

Max Phase: Preclinical

Molecular Formula: C26H32N6O5

Molecular Weight: 508.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCN3)c2)CC1)C(=O)O)OCc1ccccc1

Standard InChI:  InChI=1S/C26H32N6O5/c33-23(10-9-22(24(34)35)30-26(36)37-18-19-5-2-1-3-6-19)32-15-13-31(14-16-32)21-8-4-7-20(17-21)29-25-27-11-12-28-25/h1-8,17,22H,9-16,18H2,(H,30,36)(H,34,35)(H2,27,28,29)/t22-/m0/s1

Standard InChI Key:  CFXVNDHCOWFOSR-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: 508.58

Molecular Weight (Monoisotopic): 508.2434

AlogP: 1.87

#Rotatable Bonds: 9

Polar Surface Area: 135.60

Molecular Species: ZWITTERION

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.76

CX Basic pKa: 9.43

CX LogP: 0.27

CX LogD: 0.26

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -0.88

References

1. Iwama S, Kitano T, Fukuya F, Honda Y, Sato Y, Notake M, Morie T..  (2004)  Discovery of a potent and selective alpha v beta 3 integrin antagonist with strong inhibitory activity against neointima formation in rat balloon injury model.,  14  (10): [PMID:15109653] [10.1016/s0960-894x(04)00293-8]

Source

Source(1):

• Scientific Literature