ID: ALA312929

Max Phase: Preclinical

Molecular Formula: C27H34N6O5

Molecular Weight: 522.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O)OCc1ccccc1

Standard InChI:  InChI=1S/C27H34N6O5/c34-24(11-10-23(25(35)36)31-27(37)38-19-20-6-2-1-3-7-20)33-16-14-32(15-17-33)22-9-4-8-21(18-22)30-26-28-12-5-13-29-26/h1-4,6-9,18,23H,5,10-17,19H2,(H,31,37)(H,35,36)(H2,28,29,30)/t23-/m0/s1

Standard InChI Key:  FSKOAKSLUAJDDL-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: 522.61

Molecular Weight (Monoisotopic): 522.2591

AlogP: 2.26

#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: 3.64

CX Basic pKa: 9.97

CX LogP: 0.33

CX LogD: 0.33

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.39

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]

2. Alloatti D, Giannini G, Vesci L, Castorina M, Pisano C, Badaloni E, Cabri W..  (2012)  Camptothecins in tumor homing via an RGD sequence mimetic.,  22  (20): [PMID:22959246] [10.1016/j.bmcl.2012.07.061]

Source

Source(1):

• Scientific Literature