N-((1-(3-(Dimethylamino)propyl)-1H-indol-3-yl)methyl)octan-1-amine

ID: ALA2312428

PubChem CID: 71546812

Max Phase: Preclinical

Molecular Formula: C22H37N3

Molecular Weight: 343.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCNCc1cn(CCCN(C)C)c2ccccc12

Standard InChI:  InChI=1S/C22H37N3/c1-4-5-6-7-8-11-15-23-18-20-19-25(17-12-16-24(2)3)22-14-10-9-13-21(20)22/h9-10,13-14,19,23H,4-8,11-12,15-18H2,1-3H3

Standard InChI Key:  RDRFARHAZRCRNL-UHFFFAOYSA-N

Molfile:  

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    3.5191  -32.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2468  -27.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7175  -25.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279  -24.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9529  -24.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3632  -24.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1882  -24.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2312428

   N-[[1-[3-(dimethylamino)propyl]indol-3-yl]methyl]octan-1-amine

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: 343.56

Molecular Weight (Monoisotopic): 343.2987

AlogP: 5.04

#Rotatable Bonds: 13

Polar Surface Area: 20.20

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.03

CX LogP: 5.03

CX LogD: 0.47

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.51

Np Likeness Score: -1.05

References

1. Gordon CP, Venn-Brown B, Robertson MJ, Young KA, Chau N, Mariana A, Whiting A, Chircop M, Robinson PJ, McCluskey A..  (2013)  Development of second-generation indole-based dynamin GTPase inhibitors.,  56  (1): [PMID:23167654] [10.1021/jm300844m]

Source

Source(1):

• Scientific Literature