ID: ALA85196

Max Phase: Preclinical

Molecular Formula: C27H34N6O4

Molecular Weight: 506.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cc1ccccc1)N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O

Standard InChI:  InChI=1S/C27H34N6O4/c34-24(18-20-6-2-1-3-7-20)31-23(26(36)37)10-11-25(35)33-16-14-32(15-17-33)22-9-4-8-21(19-22)30-27-28-12-5-13-29-27/h1-4,6-9,19,23H,5,10-18H2,(H,31,34)(H,36,37)(H2,28,29,30)/t23-/m0/s1

Standard InChI Key:  XBFUEJIFEUVSQQ-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: 506.61

Molecular Weight (Monoisotopic): 506.2642

AlogP: 1.69

#Rotatable Bonds: 9

Polar Surface Area: 126.37

Molecular Species: ZWITTERION

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.92

CX Basic pKa: 9.97

CX LogP: -0.18

CX LogD: -0.18

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -0.92

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