ID: ALA315956

Max Phase: Preclinical

Molecular Formula: C27H35N7O4

Molecular Weight: 521.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCc1ccccc1)N[C@@H](CCC(=O)N1CCN(c2cccc(NC3=NCCCN3)c2)CC1)C(=O)O

Standard InChI:  InChI=1S/C27H35N7O4/c35-24(11-10-23(25(36)37)32-27(38)30-19-20-6-2-1-3-7-20)34-16-14-33(15-17-34)22-9-4-8-21(18-22)31-26-28-12-5-13-29-26/h1-4,6-9,18,23H,5,10-17,19H2,(H,36,37)(H2,28,29,31)(H2,30,32,38)/t23-/m0/s1

Standard InChI Key:  RGPCXWUHNLAAMX-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: 521.62

Molecular Weight (Monoisotopic): 521.2751

AlogP: 1.83

#Rotatable Bonds: 9

Polar Surface Area: 138.40

Molecular Species: ZWITTERION

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.88

CX Basic pKa: 9.97

CX LogP: -0.40

CX LogD: -0.40

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -1.12

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