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

ID: ALA2312431

PubChem CID: 71546960

Max Phase: Preclinical

Molecular Formula: C26H45N3

Molecular Weight: 399.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCNCc1cn(CCCN(C)C)c2ccccc12

Standard InChI:  InChI=1S/C26H45N3/c1-4-5-6-7-8-9-10-11-12-15-19-27-22-24-23-29(21-16-20-28(2)3)26-18-14-13-17-25(24)26/h13-14,17-18,23,27H,4-12,15-16,19-22H2,1-3H3

Standard InChI Key:  VNQPWAKHRCXOLL-UHFFFAOYSA-N

Molfile:  

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   11.2029   -1.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6133   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0841    0.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    0.2380    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:

   

   ALA2312431

   N-[[1-[3-(dimethylamino)propyl]indol-3-yl]methyl]dodecan-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: 399.67

Molecular Weight (Monoisotopic): 399.3613

AlogP: 6.60

#Rotatable Bonds: 17

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: 6.81

CX LogD: 2.25

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.30

Np Likeness Score: -0.91

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