ID: ALA86094

Max Phase: Preclinical

Molecular Formula: C28H38N6O5S

Molecular Weight: 570.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)c(S(=O)(=O)N[C@@H](CCC(=O)N2CCN(c3cccc(NC4=NCCCN4)c3)CC2)C(=O)O)c(C)c1

Standard InChI:  InChI=1S/C28H38N6O5S/c1-19-16-20(2)26(21(3)17-19)40(38,39)32-24(27(36)37)8-9-25(35)34-14-12-33(13-15-34)23-7-4-6-22(18-23)31-28-29-10-5-11-30-28/h4,6-7,16-18,24,32H,5,8-15H2,1-3H3,(H,36,37)(H2,29,30,31)/t24-/m0/s1

Standard InChI Key:  AEZOMALWKBTDJK-DEOSSOPVSA-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: 570.72

Molecular Weight (Monoisotopic): 570.2624

AlogP: 2.23

#Rotatable Bonds: 9

Polar Surface Area: 143.44

Molecular Species: ZWITTERION

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.49

CX Basic pKa: 9.91

CX LogP: 1.13

CX LogD: 1.13

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.36

Np Likeness Score: -1.13

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