NA

ID: ALA4106242

PubChem CID: 137630045

Max Phase: Preclinical

Molecular Formula: C21H24N8

Molecular Weight: 388.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H](N)C5)c34)cnn2C)cc1

Standard InChI:  InChI=1S/C21H24N8/c1-13-4-6-14(7-5-13)19-16(10-25-27(19)2)18-17-20(28(3)26-18)23-12-24-21(17)29-9-8-15(22)11-29/h4-7,10,12,15H,8-9,11,22H2,1-3H3/t15-/m0/s1

Standard InChI Key:  RXDAAEYRXNNICB-HNNXBMFYSA-N

Molfile:  

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.2498   -6.1362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9663   -5.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9634   -4.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2480   -4.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5351   -5.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5363   -4.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7527   -4.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670   -5.3092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -5.9768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2423   -3.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9075   -3.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489   -2.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8238   -2.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5726   -3.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4945   -6.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1307   -1.7189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4974   -3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833   -3.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4993   -2.5261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -2.7798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7132   -3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0463   -4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -4.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096   -5.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4677   -5.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323   -4.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0421   -5.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0476   -2.2939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  4 10  1  0
  9 15  1  0
 12 16  1  6
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 17  2  0
  7 17  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 22  1  0
 21 22  1  0
 25 28  1  0
 20 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4106242

   ---

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: 388.48

Molecular Weight (Monoisotopic): 388.2124

AlogP: 2.28

#Rotatable Bonds: 3

Polar Surface Area: 90.68

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.83

CX LogP: 2.26

CX LogD: -0.07

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -1.37

References

1. Walsky RL, Obach RS, Hyland R, Kang P, Zhou S, West M, Geoghegan KF, Helal CJ, Walker GS, Goosen TC, Zientek MA..  (2012)  Selective mechanism-based inactivation of CYP3A4 by CYP3cide (PF-04981517) and its utility as an in vitro tool for delineating the relative roles of CYP3A4 versus CYP3A5 in the metabolism of drugs.,  40  (9): [PMID:22645092] [10.1124/dmd.112.045302]

Source

Source(1):

• Scientific Literature