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

ID: ALA2312430

Chembl Id: CHEMBL2312430

Cas Number: 1416313-72-8

PubChem CID: 71546959

Max Phase: Preclinical

Molecular Formula: C24H41N3

Molecular Weight: 371.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCNCc1cn(CCCN(C)C)c2ccccc12

Standard InChI:  InChI=1S/C24H41N3/c1-4-5-6-7-8-9-10-13-17-25-20-22-21-27(19-14-18-26(2)3)24-16-12-11-15-23(22)24/h11-12,15-16,21,25H,4-10,13-14,17-20H2,1-3H3

Standard InChI Key:  ZXKCYZJGHXORKJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2312430

   Dynole 2-24

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: 371.61

Molecular Weight (Monoisotopic): 371.3300

AlogP: 5.82

#Rotatable Bonds: 15

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: 5.92

CX LogD: 1.36

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -0.98

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