2-(4-(5-Chloropyridin-2-yl)piperazin-1-yl)-N-(pyrimidin-5-yl)acetamide

ID: ALA4456754

Chembl Id: CHEMBL4456754

PubChem CID: 155525431

Max Phase: Preclinical

Molecular Formula: C15H17ClN6O

Molecular Weight: 332.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CN1CCN(c2ccc(Cl)cn2)CC1)Nc1cncnc1

Standard InChI:  InChI=1S/C15H17ClN6O/c16-12-1-2-14(19-7-12)22-5-3-21(4-6-22)10-15(23)20-13-8-17-11-18-9-13/h1-2,7-9,11H,3-6,10H2,(H,20,23)

Standard InChI Key:  ZZGIOJNVAOUXRN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4456754

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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: 332.80

Molecular Weight (Monoisotopic): 332.1152

AlogP: 1.29

#Rotatable Bonds: 4

Polar Surface Area: 74.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.83

CX Basic pKa: 5.47

CX LogP: 0.90

CX LogD: 0.89

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.91

Np Likeness Score: -2.81

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