ID: ALA186763

Max Phase: Preclinical

Molecular Formula: C25H34N4O3

Molecular Weight: 438.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC/C(=N\OCC)c1ccc(OCCCCCN2CCN(c3ccncc3)C2=O)cc1

Standard InChI:  InChI=1S/C25H34N4O3/c1-3-8-24(27-32-4-2)21-9-11-23(12-10-21)31-20-7-5-6-17-28-18-19-29(25(28)30)22-13-15-26-16-14-22/h9-16H,3-8,17-20H2,1-2H3/b27-24+

Standard InChI Key:  MFTVIFFHNXHTTO-SOYKGTTHSA-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: 438.57

Molecular Weight (Monoisotopic): 438.2631

AlogP: 5.11

#Rotatable Bonds: 13

Polar Surface Area: 67.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.53

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.25

Np Likeness Score: -1.24

References

1. Chern JH, Lee CC, Chang CS, Lee YC, Tai CL, Lin YT, Shia KS, Lee CY, Shih SR..  (2004)  Synthesis and antienteroviral activity of a series of novel, oxime ether-containing pyridyl imidazolidinones.,  14  (20): [PMID:15380197] [10.1016/j.bmcl.2004.07.084]

Source

Source(1):

• Scientific Literature