1-[4-[1,4']Bipiperidinyl-1'-yl-2-(3,4-dichloro-phenyl)-butyl]-3-m-tolyl-urea

ID: ALA180009

Chembl Id: CHEMBL180009

PubChem CID: 44388096

Max Phase: Preclinical

Molecular Formula: C28H38Cl2N4O

Molecular Weight: 517.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)NCC(CCN2CCC(N3CCCCC3)CC2)c2ccc(Cl)c(Cl)c2)c1

Standard InChI:  InChI=1S/C28H38Cl2N4O/c1-21-6-5-7-24(18-21)32-28(35)31-20-23(22-8-9-26(29)27(30)19-22)10-15-33-16-11-25(12-17-33)34-13-3-2-4-14-34/h5-9,18-19,23,25H,2-4,10-17,20H2,1H3,(H2,31,32,35)

Standard InChI Key:  KIGNGGYJNXGYFO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA180009

   1-[2-(3,4-Dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-3-(3-methylphenyl)urea

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: 517.55

Molecular Weight (Monoisotopic): 516.2423

AlogP: 6.55

#Rotatable Bonds: 8

Polar Surface Area: 47.61

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.59

CX Basic pKa: 10.05

CX LogP: 5.79

CX LogD: 3.05

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.54

References

1. Guo T, Hunter RC, Gu H, Rokosz LL, Stauffer TM, Hobbs DW..  (2005)  Discovery and SAR of 4-amino-2-biarylbutylurea MCH 1 receptor antagonists through solid-phase parallel synthesis.,  15  (16): [PMID:15953726] [10.1016/j.bmcl.2005.05.039]

2. Helal MA, Chittiboyina AG, Avery MA..  (2019)  Identification of a new small molecule chemotype of Melanin Concentrating Hormone Receptor-1 antagonists using pharmacophore-based virtual screening.,  29  (24): [PMID:31678007] [10.1016/j.bmcl.2019.126741]

Source

Source(1):

• Scientific Literature