ID: ALA1270517

Max Phase: Preclinical

Molecular Formula: C20H23N5O2

Molecular Weight: 365.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  [11CH3]Oc1cccc(C(=O)NCCN2CCN(c3ncccc3C#N)CC2)c1

Standard InChI:  InChI=1S/C20H23N5O2/c1-27-18-6-2-4-16(14-18)20(26)23-8-9-24-10-12-25(13-11-24)19-17(15-21)5-3-7-22-19/h2-7,14H,8-13H2,1H3,(H,23,26)/i1-1

Standard InChI Key:  QYYHRSROCIJIIK-BJUDXGSMSA-N

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

Properties

Molecular Weight: 365.44

Molecular Weight (Monoisotopic): 365.1852

AlogP: 1.51

#Rotatable Bonds: 6

Polar Surface Area: 81.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.26

CX LogP: 1.88

CX LogD: 1.85

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.84

Np Likeness Score: -2.10

References

1. Lacivita E, De Giorgio P, Lee IT, Rodeheaver SI, Weiss BA, Fracasso C, Caccia S, Berardi F, Perrone R, Zhang MR, Maeda J, Higuchi M, Suhara T, Schetz JA, Leopoldo M..  (2010)  Design, synthesis, radiolabeling, and in vivo evaluation of carbon-11 labeled N-[2-[4-(3-cyanopyridin-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide, a potential positron emission tomography tracer for the dopamine D(4) receptors.,  53  (20): [PMID:20873719] [10.1021/jm100925m]

Source

Source(1):

• Scientific Literature