NA

ID: ALA4106243

PubChem CID: 137630046

Max Phase: Preclinical

Molecular Formula: C26H30N8O

Molecular Weight: 470.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H](N6CCCCC6=O)C5)c34)cnn2C)cc1

Standard InChI:  InChI=1S/C26H30N8O/c1-17-7-9-18(10-8-17)24-20(14-29-31(24)2)23-22-25(32(3)30-23)27-16-28-26(22)33-13-11-19(15-33)34-12-5-4-6-21(34)35/h7-10,14,16,19H,4-6,11-13,15H2,1-3H3/t19-/m0/s1

Standard InChI Key:  VJANZRIZLUYZQI-IBGZPJMESA-N

Molfile:  

     RDKit          2D

 35 40  0  0  0  0  0  0  0  0999 V2000
   24.2081   -6.7277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9246   -6.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9218   -5.4838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2063   -5.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4934   -6.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4946   -5.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7110   -5.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2254   -5.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7090   -6.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2006   -4.2517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8658   -3.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6072   -2.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7821   -2.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5309   -3.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4529   -7.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0891   -2.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9127   -2.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3940   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0588   -0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2371   -0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7508   -1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4558   -4.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9417   -3.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4578   -3.1176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6726   -3.3714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.6715   -4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0046   -4.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2510   -4.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5833   -4.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6680   -5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4261   -5.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0906   -5.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0004   -6.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0059   -2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9546   -1.3704    0.0000 O   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
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 22  2  0
  7 22  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 26 27  1  0
 30 33  1  0
 25 34  1  0
 21 35  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4106243

   ---

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: 470.58

Molecular Weight (Monoisotopic): 470.2543

AlogP: 3.33

#Rotatable Bonds: 4

Polar Surface Area: 84.97

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.38

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.45

Np Likeness Score: -1.24

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