(R)-4-((1-(benzo[d][1,3]dioxol-4-ylmethyl)piperidin-4-yl)methyl)-N-(1-(4-bromophenyl)ethyl)benzamide

ID: ALA4442916

Chembl Id: CHEMBL4442916

PubChem CID: 155516078

Max Phase: Preclinical

Molecular Formula: C29H31BrN2O3

Molecular Weight: 535.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](NC(=O)c1ccc(CC2CCN(Cc3cccc4c3OCO4)CC2)cc1)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C29H31BrN2O3/c1-20(23-9-11-26(30)12-10-23)31-29(33)24-7-5-21(6-8-24)17-22-13-15-32(16-14-22)18-25-3-2-4-27-28(25)35-19-34-27/h2-12,20,22H,13-19H2,1H3,(H,31,33)/t20-/m1/s1

Standard InChI Key:  MDYGGCZTDLXSKV-HXUWFJFHSA-N

Alternative Forms

1. Parent:

   

   ALA4442916

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 535.48

Molecular Weight (Monoisotopic): 534.1518

AlogP: 6.12

#Rotatable Bonds: 7

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.27

CX LogP: 6.24

CX LogD: 5.32

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -0.90

References

1. 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