ID: ALA3215790

Max Phase: Preclinical

Molecular Formula: C32H44Cl2N4O3

Molecular Weight: 530.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCC(CNC(=O)Nc2c(C(C)C)cc(N)cc2C(C)C)(c2cccc(O)c2)CC1.Cl.Cl

Standard InChI:  InChI=1S/C32H42N4O3.2ClH/c1-21(2)26-18-24(33)19-27(22(3)4)30(26)35-31(38)34-20-32(23-9-8-10-25(37)17-23)13-15-36(16-14-32)28-11-6-7-12-29(28)39-5;;/h6-12,17-19,21-22,37H,13-16,20,33H2,1-5H3,(H2,34,35,38);2*1H

Standard InChI Key:  SGIFDWNJRRWFMT-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: 530.71

Molecular Weight (Monoisotopic): 530.3257

AlogP: 6.59

#Rotatable Bonds: 8

Polar Surface Area: 99.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.44

CX Basic pKa: 4.55

CX LogP: 6.19

CX LogD: 6.19

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -0.71

References

1. Asano S, Ban H, Kino K, Ioriya K, Muraoka M..  (2009)  Synthesis and structure-activity relationships of N-(4-amino-2,6-diisopropylphenyl)-N'-(1,4-diarylpiperidine-4-yl)methylureas as anti-hyperlipidemic agents.,  17  (13): [PMID:19464189] [10.1016/j.bmc.2009.04.059]

Source

Source(1):

• Scientific Literature