ID: ALA86321

Max Phase: Preclinical

Molecular Formula: C25H32N6O5S

Molecular Weight: 528.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)[C@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)NS(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C25H32N6O5S/c32-23(11-10-22(24(33)34)29-37(35,36)21-8-2-1-3-9-21)31-16-14-30(15-17-31)20-7-4-6-19(18-20)28-25-26-12-5-13-27-25/h1-4,6-9,18,22,29H,5,10-17H2,(H,33,34)(H2,26,27,28)/t22-/m0/s1

Standard InChI Key:  YWCFKVFIEXQDJL-QFIPXVFZSA-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: 528.64

Molecular Weight (Monoisotopic): 528.2155

AlogP: 1.31

#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: 3.25

CX Basic pKa: 9.76

CX LogP: -0.41

CX LogD: -0.41

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -1.18

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