1-(1-Phenyl-1H-pyrazol-4-ylmethyl)-4-[2.2]paracyclophan-4-yl-piperazine

ID: ALA2336893

PubChem CID: 71583849

Max Phase: Preclinical

Molecular Formula: C30H32N4

Molecular Weight: 448.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(-n2cc(CN3CCN(c4cc5ccc4CCc4ccc(cc4)CC5)CC3)cn2)cc1

Standard InChI:  InChI=1S/C30H32N4/c1-2-4-29(5-3-1)34-23-27(21-31-34)22-32-16-18-33(19-17-32)30-20-26-11-10-24-6-8-25(9-7-24)12-14-28(30)15-13-26/h1-9,13,15,20-21,23H,10-12,14,16-19,22H2

Standard InChI Key:  VVPCRKVUSARVSE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2336893

   1-[(1-Phenylpyrazol-4-yl)methyl]-4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)piperazine

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: 448.61

Molecular Weight (Monoisotopic): 448.2627

AlogP: 5.08

#Rotatable Bonds: 4

Polar Surface Area: 24.30

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.01

CX LogP: 6.84

CX LogD: 6.69

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -0.91

References

1. Sanna F, Ortner B, Hübner H, Löber S, Tschammer N, Gmeiner P..  (2013)  Discovery of dopamine D₄ receptor antagonists with planar chirality.,  21  (7): [PMID:23428965] [10.1016/j.bmc.2013.01.065]

Source

Source(1):

• Scientific Literature