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

ID: ALA570968

PubChem CID: 11596908

Max Phase: Preclinical

Molecular Formula: C25H34N6

Molecular Weight: 418.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCC(N(C)c2cccc3nc(CN(C)[C@H]4CCCc5cccnc54)cn23)CC1

Standard InChI:  InChI=1S/C25H34N6/c1-28-15-12-21(13-16-28)30(3)24-11-5-10-23-27-20(18-31(23)24)17-29(2)22-9-4-7-19-8-6-14-26-25(19)22/h5-6,8,10-11,14,18,21-22H,4,7,9,12-13,15-17H2,1-3H3/t22-/m0/s1

Standard InChI Key:  IJRADFNTAYCYKO-QFIPXVFZSA-N

Molfile:  

     RDKit          2D

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   16.3855   -8.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0241   -5.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7378   -6.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4543   -6.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.8346   -6.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7368   -7.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9031   -9.1804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2003   -9.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6279   -9.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4766   -9.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7758   -9.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7937  -10.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5185  -10.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2254  -10.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0893  -10.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0
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  1  2  2  0
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  4  5  2  0
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  5  6  1  0
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  8 13  1  0
 23 25  1  0
 24 26  1  0
  9 10  1  0
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  6  9  2  0
 24 30  1  0
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 28 29  1  0
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 10 14  1  6
 28 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA570968

   (8S)-N-Methyl-N-({5-[methyl(1-methyl-4-piperidinyl)amino]imidazo[1,2-a]pyridin-2-yl}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: 418.59

Molecular Weight (Monoisotopic): 418.2845

AlogP: 3.77

#Rotatable Bonds: 5

Polar Surface Area: 39.91

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.73

CX LogP: 2.74

CX LogD: 1.29

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -1.38

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