2-(3-(4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl)propyl)-1,2,3,4-tetrahydroisoquinoline

ID: ALA3609360

PubChem CID: 9930376

Max Phase: Preclinical

Molecular Formula: C25H30FN3

Molecular Weight: 391.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc2c(C3CCN(CCCN4CCc5ccccc5C4)CC3)c[nH]c2c1

Standard InChI:  InChI=1S/C25H30FN3/c26-22-6-7-23-24(17-27-25(23)16-22)20-9-13-28(14-10-20)11-3-12-29-15-8-19-4-1-2-5-21(19)18-29/h1-2,4-7,16-17,20,27H,3,8-15,18H2

Standard InChI Key:  IVAFCEYIMKCAJY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3609360

   2-[3-[4-(6-fluoro-1H-indol-3-yl)piperidin-1-yl]propyl]-3,4-dihydro-1H-isoquinoline

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: 391.53

Molecular Weight (Monoisotopic): 391.2424

AlogP: 4.93

#Rotatable Bonds: 5

Polar Surface Area: 22.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.50

CX LogP: 4.55

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.03

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