ID: ALA407984

Max Phase: Preclinical

Molecular Formula: C24H36N6O6

Molecular Weight: 504.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)COC(=O)N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCC(O)CN3)c2)CC1)C(=O)O

Standard InChI:  InChI=1S/C24H36N6O6/c1-16(2)15-36-24(35)28-20(22(33)34)6-7-21(32)30-10-8-29(9-11-30)18-5-3-4-17(12-18)27-23-25-13-19(31)14-26-23/h3-5,12,16,19-20,31H,6-11,13-15H2,1-2H3,(H,28,35)(H,33,34)(H2,25,26,27)/t20-/m0/s1

Standard InChI Key:  IZIPDPPLSSBGTL-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: 504.59

Molecular Weight (Monoisotopic): 504.2696

AlogP: 0.68

#Rotatable Bonds: 9

Polar Surface Area: 155.83

Molecular Species: ZWITTERION

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.90

CX Basic pKa: 9.36

CX LogP: -0.84

CX LogD: -0.85

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -0.63

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