(5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)(4-(4-(pyrrolidin-1-ylmethyl)phenoxy)piperidin-1-yl)methanone

ID: ALA3786572

Chembl Id: CHEMBL3786572

PubChem CID: 127031621

Max Phase: Preclinical

Molecular Formula: C26H30N4O4

Molecular Weight: 462.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)cc4)CC3)o2)cc1

Standard InChI:  InChI=1S/C26H30N4O4/c1-32-21-10-6-20(7-11-21)24-27-28-25(34-24)26(31)30-16-12-23(13-17-30)33-22-8-4-19(5-9-22)18-29-14-2-3-15-29/h4-11,23H,2-3,12-18H2,1H3

Standard InChI Key:  VISZXWKIWZTHGH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3786572

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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: 462.55

Molecular Weight (Monoisotopic): 462.2267

AlogP: 4.02

#Rotatable Bonds: 7

Polar Surface Area: 80.93

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.97

CX LogP: 2.50

CX LogD: 0.92

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.52

Np Likeness Score: -1.17

References

1. Johansson A, Löfberg C, Antonsson M, von Unge S, Hayes MA, Judkins R, Ploj K, Benthem L, Lindén D, Brodin P, Wennerberg M, Fredenwall M, Li L, Persson J, Bergman R, Pettersen A, Gennemark P, Hogner A..  (2016)  Discovery of (3-(4-(2-Oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenoxy)azetidin-1-yl)(5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl)methanone (AZD1979), a Melanin Concentrating Hormone Receptor 1 (MCHr1) Antagonist with Favorable Physicochemical Properties.,  59  (6): [PMID:26741166] [10.1021/acs.jmedchem.5b01654]

Source

Source(1):

• Scientific Literature