3-(1-(3-(4-phenylpiperidin-1-yl)propyl)piperidin-4-yl)-1H-indole

ID: ALA3609358

PubChem CID: 9844022

Max Phase: Preclinical

Molecular Formula: C27H35N3

Molecular Weight: 401.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc(C2CCN(CCCN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cc1

Standard InChI:  InChI=1S/C27H35N3/c1-2-7-22(8-3-1)23-11-17-29(18-12-23)15-6-16-30-19-13-24(14-20-30)26-21-28-27-10-5-4-9-25(26)27/h1-5,7-10,21,23-24,28H,6,11-20H2

Standard InChI Key:  ISYLIFCBVIUBEZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8593    6.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9592   10.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3663    9.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8018    7.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3160    7.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8528    9.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4196   10.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9058   10.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8252    9.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2584    8.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7723    8.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 19 24  1  0
 20 21  1  0
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 30 25  1  0
 22 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3609358

   3-[1-[3-(4-phenylpiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole

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: 401.60

Molecular Weight (Monoisotopic): 401.2831

AlogP: 5.62

#Rotatable Bonds: 6

Polar Surface Area: 22.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.70

CX LogP: 4.91

CX LogD: 2.31

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: -0.52

References

1. Hayashi R, Ohmori E, Moriwaki M, Kumagai H, Isogaya M..  (2015)  Indolylpiperidine derivatives as potent and selective α1B adrenoceptor antagonists.,  25  (18): [PMID:26238322] [10.1016/j.bmcl.2015.07.046]

Source

Source(1):

• Scientific Literature