N-(1-(3-Dimethylaminopropyl)-1H-indol-3-ylmethyl)-tetradecylamine

ID: ALA2312432

PubChem CID: 71546961

Max Phase: Preclinical

Molecular Formula: C28H49N3

Molecular Weight: 427.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCNCc1cn(CCCN(C)C)c2ccccc12

Standard InChI:  InChI=1S/C28H49N3/c1-4-5-6-7-8-9-10-11-12-13-14-17-21-29-24-26-25-31(23-18-22-30(2)3)28-20-16-15-19-27(26)28/h15-16,19-20,25,29H,4-14,17-18,21-24H2,1-3H3

Standard InChI Key:  FHXHUSJGTRNFBL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   18.1714   -1.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9963   -1.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.6421   -0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4671   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8774    0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7024    0.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2312432

   N-[[1-[3-(dimethylamino)propyl]indol-3-yl]methyl]tetradecan-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: 427.72

Molecular Weight (Monoisotopic): 427.3926

AlogP: 7.38

#Rotatable Bonds: 19

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: 7.70

CX LogD: 3.13

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.24

Np Likeness Score: -0.85

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