1-(1-(cyclohept-1-en-1-ylmethyl)piperidin-4-yl)-3-(naphthalen-2-yl)urea

ID: ALA5270186

Chembl Id: CHEMBL5270186

Max Phase: Preclinical

Molecular Formula: C24H31N3O

Molecular Weight: 377.53

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2ccccc2c1)NC1CCN(CC2=CCCCCC2)CC1

Standard InChI:  InChI=1S/C24H31N3O/c28-24(26-23-12-11-20-9-5-6-10-21(20)17-23)25-22-13-15-27(16-14-22)18-19-7-3-1-2-4-8-19/h5-7,9-12,17,22H,1-4,8,13-16,18H2,(H2,25,26,28)

Standard InChI Key:  YGRIYGSTLNXPRC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270186

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 377.53

Molecular Weight (Monoisotopic): 377.2467

AlogP: 5.32

#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: 13.40

CX Basic pKa: 8.84

CX LogP: 4.35

CX LogD: 2.90

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -1.29

References

1. Andrews SP, Cox RJ..  (2016)  Small Molecule CXCR3 Antagonists.,  59  (7): [PMID:26535614] [10.1021/acs.jmedchem.5b01337]

Source

Source(1):

• Scientific Literature