1-(3,5-Dichloro-phenyl)-3-(1-methyl-4-p-tolyl-piperidin-4-ylmethyl)-urea

ID: ALA175874

Chembl Id: CHEMBL175874

PubChem CID: 20779426

Max Phase: Preclinical

Molecular Formula: C21H25Cl2N3O

Molecular Weight: 406.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2(CNC(=O)Nc3cc(Cl)cc(Cl)c3)CCN(C)CC2)cc1

Standard InChI:  InChI=1S/C21H25Cl2N3O/c1-15-3-5-16(6-4-15)21(7-9-26(2)10-8-21)14-24-20(27)25-19-12-17(22)11-18(23)13-19/h3-6,11-13H,7-10,14H2,1-2H3,(H2,24,25,27)

Standard InChI Key:  XWAIJWKTDQPUKU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA175874

   1-(3,5-Dichloro-phenyl)-3-(1-methyl-4-p-tolyl-piperidin-4-ylmethyl)-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: 406.36

Molecular Weight (Monoisotopic): 405.1375

AlogP: 5.09

#Rotatable Bonds: 4

Polar Surface Area: 44.37

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.96

CX Basic pKa: 8.91

CX LogP: 4.82

CX LogD: 3.30

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.74

Np Likeness Score: -1.41

References

1. Guo T, Shao Y, Qian G, Rokosz LL, Stauffer TM, Hunter RC, Babu SD, Gu H, Hobbs DW..  (2005)  Discovery and SAR of biaryl piperidine MCH1 receptor antagonists through solid-phase encoded combinatorial synthesis.,  15  (16): [PMID:15978811] [10.1016/j.bmcl.2005.05.085]

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