SID49735551

ID: ALA1603848

PubChem CID: 20939979

Max Phase: Preclinical

Molecular Formula: C20H29N3O

Molecular Weight: 327.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1[nH]c2ccc(C(=O)NCCCN3CCCCCC3)cc2c1C

Standard InChI:  InChI=1S/C20H29N3O/c1-15-16(2)22-19-9-8-17(14-18(15)19)20(24)21-10-7-13-23-11-5-3-4-6-12-23/h8-9,14,22H,3-7,10-13H2,1-2H3,(H,21,24)

Standard InChI Key:  WYXCAWCJFZAPBO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -2.2898   -0.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0463   -2.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753   -1.3991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -1.3991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187   -2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332   -2.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8902   -3.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7107   -3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -2.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332   -1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187   -0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382   -4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1232   -4.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209   -2.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526   -1.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8257   -2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0540   -1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415   -2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0
  2  6  1  0
  2  8  1  0
  3 13  1  0
  3 16  1  0
  4 18  1  0
  4 19  1  0
  4 20  1  0
  5  6  1  0
  5  7  1  0
  5 10  2  0
  6 11  2  0
  7  8  2  0
  7 14  1  0
  8 15  1  0
  9 10  1  0
  9 12  2  0
  9 13  1  0
 11 12  1  0
 16 17  1  0
 17 18  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603848

   N-[3-(azepan-1-yl)propyl]-2,3-dimethyl-1H-indole-5-carboxamide

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: 327.47

Molecular Weight (Monoisotopic): 327.2311

AlogP: 3.78

#Rotatable Bonds: 5

Polar Surface Area: 48.13

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.64

CX LogP: 3.23

CX LogD: 1.01

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.82

Np Likeness Score: -1.46

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays