ID: ALA84911

Max Phase: Preclinical

Molecular Formula: C22H32N6O5

Molecular Weight: 460.54

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H32N6O5/c1-2-33-22(32)26-18(20(30)31)7-8-19(29)28-13-11-27(12-14-28)17-6-3-5-16(15-17)25-21-23-9-4-10-24-21/h3,5-6,15,18H,2,4,7-14H2,1H3,(H,26,32)(H,30,31)(H2,23,24,25)/t18-/m0/s1

Standard InChI Key:  INPJXWNSGITHFI-SFHVURJKSA-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: 460.54

Molecular Weight (Monoisotopic): 460.2434

AlogP: 1.08

#Rotatable Bonds: 8

Polar Surface Area: 135.60

Molecular Species: ZWITTERION

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.67

CX Basic pKa: 9.97

CX LogP: -1.04

CX LogD: -1.04

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -0.96

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