2-(4-(Pyrimidin-2-yl)piperazin-1-yl)-N-(m-tolyl)acetamide

ID: ALA4443054

Chembl Id: CHEMBL4443054

PubChem CID: 6466372

Max Phase: Preclinical

Molecular Formula: C17H21N5O

Molecular Weight: 311.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)CN2CCN(c3ncccn3)CC2)c1

Standard InChI:  InChI=1S/C17H21N5O/c1-14-4-2-5-15(12-14)20-16(23)13-21-8-10-22(11-9-21)17-18-6-3-7-19-17/h2-7,12H,8-11,13H2,1H3,(H,20,23)

Standard InChI Key:  FAUOIWKXVZMERY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4443054

   N-(3-methylphenyl)-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

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: 311.39

Molecular Weight (Monoisotopic): 311.1746

AlogP: 1.55

#Rotatable Bonds: 4

Polar Surface Area: 61.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.51

CX Basic pKa: 5.76

CX LogP: 2.11

CX LogD: 2.10

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.93

Np Likeness Score: -2.50

References

1. Keck TM, Free RB, Day MM, Brown SL, Maddaluna MS, Fountain G, Cooper C, Fallon B, Holmes M, Stang CT, Burkhardt R, Bonifazi A, Ellenberger MP, Newman AH, Sibley DR, Wu C, Boateng CA..  (2019)  Dopamine D4 Receptor-Selective Compounds Reveal Structure-Activity Relationships that Engender Agonist Efficacy.,  62  (7): [PMID:30883109] [10.1021/acs.jmedchem.9b00231]

Source

Source(1):

• Scientific Literature