ID: ALA84578

Max Phase: Preclinical

Molecular Formula: C27H33FN6O5

Molecular Weight: 540.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCC(F)CN3)c2)CC1)C(=O)O)OCc1ccccc1

Standard InChI:  InChI=1S/C27H33FN6O5/c28-20-16-29-26(30-17-20)31-21-7-4-8-22(15-21)33-11-13-34(14-12-33)24(35)10-9-23(25(36)37)32-27(38)39-18-19-5-2-1-3-6-19/h1-8,15,20,23H,9-14,16-18H2,(H,32,38)(H,36,37)(H2,29,30,31)/t23-/m0/s1

Standard InChI Key:  HAMNCHGAVJSNBY-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: 540.60

Molecular Weight (Monoisotopic): 540.2496

AlogP: 2.20

#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: 9.17

CX LogP: 0.53

CX LogD: 0.52

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.38

Np Likeness Score: -0.84

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