N-(4-Amino-2,6-diisopropylphenyl)-N'-{[1-(2-isopropoxyphenyl)-4-(3-methoxyphenyl)piperidin-4-yl]methyl}-urea dihydrochloride

ID: ALA3216677

PubChem CID: 90664921

Max Phase: Preclinical

Molecular Formula: C35H50Cl2N4O3

Molecular Weight: 572.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(C2(CNC(=O)Nc3c(C(C)C)cc(N)cc3C(C)C)CCN(c3ccccc3OC(C)C)CC2)c1.Cl.Cl

Standard InChI:  InChI=1S/C35H48N4O3.2ClH/c1-23(2)29-20-27(36)21-30(24(3)4)33(29)38-34(40)37-22-35(26-11-10-12-28(19-26)41-7)15-17-39(18-16-35)31-13-8-9-14-32(31)42-25(5)6;;/h8-14,19-21,23-25H,15-18,22,36H2,1-7H3,(H2,37,38,40);2*1H

Standard InChI Key:  IBYHHRAYZCZWCY-UHFFFAOYSA-N

Molfile:  

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M  END

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

Calculated Properties

Molecular Weight: 572.79

Molecular Weight (Monoisotopic): 572.3726

AlogP: 7.67

#Rotatable Bonds: 10

Polar Surface Area: 88.85

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.53

CX LogP: 7.11

CX LogD: 7.11

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.22

Np Likeness Score: -0.93

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