(S)-N-((5-(4-ethylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl)methyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine

ID: ALA585722

PubChem CID: 11603821

Max Phase: Preclinical

Molecular Formula: C24H32N6

Molecular Weight: 404.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(c2cccc3nc(CN(C)[C@H]4CCCc5cccnc54)cn23)CC1

Standard InChI:  InChI=1S/C24H32N6/c1-3-28-13-15-29(16-14-28)23-11-5-10-22-26-20(18-30(22)23)17-27(2)21-9-4-7-19-8-6-12-25-24(19)21/h5-6,8,10-12,18,21H,3-4,7,9,13-17H2,1-2H3/t21-/m0/s1

Standard InChI Key:  RTYCIUZFGNBFDO-NRFANRHFSA-N

Molfile:  

     RDKit          2D

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   17.3880  -18.3230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6847  -18.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7048  -19.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4283  -19.9699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1333  -19.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1148  -18.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4473  -20.7947    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:

   

   ALA585722

   (8S)-N-{[5-(4-Ethyl-1-piperazinyl)imidazo[1,2-a]pyridin-2-yl]methyl}-N-methyl-5,6,7,8-tetrahydro-8-quinolinamine

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: 404.56

Molecular Weight (Monoisotopic): 404.2688

AlogP: 3.38

#Rotatable Bonds: 5

Polar Surface Area: 39.91

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.04

CX LogP: 2.91

CX LogD: 2.10

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -1.59

References

1. Gudmundsson KS, Boggs SD, Catalano JG, Svolto A, Spaltenstein A, Thomson M, Wheelan P, Jenkinson S..  (2009)  Imidazopyridine-5,6,7,8-tetrahydro-8-quinolinamine derivatives with potent activity against HIV-1.,  19  (22): [PMID:19818609] [10.1016/j.bmcl.2009.09.056]

Source

Source(1):

• Scientific Literature