SID24387115

ID: ALA1604305

PubChem CID: 16010580

Max Phase: Preclinical

Molecular Formula: C26H26N6O4

Molecular Weight: 486.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(CCNc2nc3cc(OC)c(OC)cc3c3nc(-c4cccnc4)nn23)c1

Standard InChI:  InChI=1S/C26H26N6O4/c1-33-18-7-8-21(34-2)16(12-18)9-11-28-26-29-20-14-23(36-4)22(35-3)13-19(20)25-30-24(31-32(25)26)17-6-5-10-27-15-17/h5-8,10,12-15H,9,11H2,1-4H3,(H,28,29)

Standard InChI Key:  ZLUJQWKKFUJWJD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.9326   -1.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526   -3.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9694   -4.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7079   -7.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8856   -3.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -2.3383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   -3.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -4.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9303   -5.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8769   -2.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510   -2.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264   -2.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4957   -4.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474   -2.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1918   -2.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -3.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -2.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772   -3.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4487   -2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1757   -2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229   -1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7549   -5.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1895   -5.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141   -5.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1242   -0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041   -5.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8512   -1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -1.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180   -2.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4487   -6.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2733   -6.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2287   -4.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6633   -5.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594   -3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5325   -7.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0
  1 29  1  0
  2 19  1  0
  2 30  1  0
  3 27  1  0
  3 35  1  0
  4 32  1  0
  4 36  1  0
  5  7  1  0
  5 11  1  0
  5 14  1  0
  6 11  2  0
  6 15  1  0
  7 15  2  0
  8 13  1  0
  8 14  2  0
  9 14  1  0
  9 23  1  0
 10 21  1  0
 10 28  2  0
 11 12  1  0
 12 13  2  0
 12 16  1  0
 13 17  1  0
 15 20  1  0
 16 18  2  0
 17 19  2  0
 18 19  1  0
 20 21  2  0
 20 22  1  0
 22 26  2  0
 23 24  1  0
 24 25  1  0
 25 27  2  0
 25 31  1  0
 26 28  1  0
 27 33  1  0
 31 32  2  0
 32 34  1  0
 33 34  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604305

   N-[2-(2,5-dimethoxyphenyl)ethyl]-8,9-dimethoxy-2-(pyridin-3-yl)-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

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: 486.53

Molecular Weight (Monoisotopic): 486.2016

AlogP: 4.03

#Rotatable Bonds: 9

Polar Surface Area: 104.92

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.74

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays