ID: ALA84683

Max Phase: Preclinical

Molecular Formula: C24H36N6O5

Molecular Weight: 488.59

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H36N6O5/c1-17(2)16-35-24(34)28-20(22(32)33)7-8-21(31)30-13-11-29(12-14-30)19-6-3-5-18(15-19)27-23-25-9-4-10-26-23/h3,5-6,15,17,20H,4,7-14,16H2,1-2H3,(H,28,34)(H,32,33)(H2,25,26,27)/t20-/m0/s1

Standard InChI Key:  HLXLTYRHIUOBBV-FQEVSTJZSA-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: 488.59

Molecular Weight (Monoisotopic): 488.2747

AlogP: 1.71

#Rotatable Bonds: 9

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: 3.74

CX Basic pKa: 9.97

CX LogP: -0.15

CX LogD: -0.15

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -0.90

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