ID: ALA417066

Max Phase: Preclinical

Molecular Formula: C28H32N4O4

Molecular Weight: 488.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccnc(NCCCCC(=O)NNC(=O)CC(CC(=O)O)c2ccc(-c3ccccc3)cc2)c1

Standard InChI:  InChI=1S/C28H32N4O4/c1-20-14-16-30-25(17-20)29-15-6-5-9-26(33)31-32-27(34)18-24(19-28(35)36)23-12-10-22(11-13-23)21-7-3-2-4-8-21/h2-4,7-8,10-14,16-17,24H,5-6,9,15,18-19H2,1H3,(H,29,30)(H,31,33)(H,32,34)(H,35,36)

Standard InChI Key:  PACDIVMUVSJXND-UHFFFAOYSA-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: 488.59

Molecular Weight (Monoisotopic): 488.2424

AlogP: 4.44

#Rotatable Bonds: 12

Polar Surface Area: 120.42

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.35

CX Basic pKa: 7.43

CX LogP: 2.01

CX LogD: 1.74

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -0.69

References

1. Goodman SL, Hölzemann G, Sulyok GA, Kessler H..  (2002)  Nanomolar small molecule inhibitors for alphav(beta)6, alphav(beta)5, and alphav(beta)3 integrins.,  45  (5): [PMID:11855984] [10.1021/jm0102598]

2. Sulyok GA, Gibson C, Goodman SL, Hölzemann G, Wiesner M, Kessler H..  (2001)  Solid-phase synthesis of a nonpeptide RGD mimetic library: new selective alphavbeta3 integrin antagonists.,  44  (12): [PMID:11384239] [10.1021/jm0004953]

Source

Source(1):

• Scientific Literature