1-(2-Methoxyphenyl)-4-[[3-(1-piperidylmethyl)azulen-1-yl]methyl]piperazine

ID: ALA2207638

PubChem CID: 71457844

Max Phase: Preclinical

Molecular Formula: C28H35N3O

Molecular Weight: 429.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(Cc2cc(CN3CCCCC3)c3cccccc2-3)CC1

Standard InChI:  InChI=1S/C28H35N3O/c1-32-28-13-7-6-12-27(28)31-18-16-30(17-19-31)22-24-20-23(21-29-14-8-3-9-15-29)25-10-4-2-5-11-26(24)25/h2,4-7,10-13,20H,3,8-9,14-19,21-22H2,1H3

Standard InChI Key:  IOFOPIMDJBEBFZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    5.9170  -17.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6379  -18.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758  -21.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721  -21.7744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8483  -21.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446  -22.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624  -23.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0966  -22.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2207638

   1-(2-Methoxyphenyl)-4-[[3-(piperidin-1-ylmethyl)azulen-1-yl]methyl]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: 429.61

Molecular Weight (Monoisotopic): 429.2780

AlogP: 5.11

#Rotatable Bonds: 6

Polar Surface Area: 18.95

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.38

CX LogP: 5.28

CX LogD: 2.84

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.54

Np Likeness Score: -0.86

References

1. Löber S, Hübner H, Buschauer A, Sanna F, Argiolas A, Melis MR, Gmeiner P..  (2012)  Novel azulene derivatives for the treatment of erectile dysfunction.,  22  (23): [PMID:23099096] [10.1016/j.bmcl.2012.09.064]

Source

Source(1):

• Scientific Literature