SID24391363

ID: ALA1604674

PubChem CID: 1878351

Max Phase: Preclinical

Molecular Formula: C18H12ClN5O2

Molecular Weight: 365.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1nc2nc(-c3ccccc3)cc(O)n2n1)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C18H12ClN5O2/c19-13-8-6-12(7-9-13)16(26)21-17-22-18-20-14(10-15(25)24(18)23-17)11-4-2-1-3-5-11/h1-10,25H,(H,21,23,26)

Standard InChI Key:  QXCLZFHQQCKLLI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.6921  -11.0630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2136  -11.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046  -11.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4991  -10.7610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145  -11.0160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145   -9.6811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2136   -9.5235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4046  -10.3485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4991   -9.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2136  -11.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2296  -10.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9281   -9.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9281  -10.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426   -9.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921  -11.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671  -11.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6426   -8.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3570   -9.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546  -11.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546  -10.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3570   -8.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0715   -9.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171  -11.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296  -11.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296  -10.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0715   -8.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0
  2 10  1  0
  3 15  2  0
  4  5  1  0
  4  9  1  0
  4 10  1  0
  5 11  2  0
  6  9  2  0
  6 11  1  0
  7  9  1  0
  7 12  2  0
  8 11  1  0
  8 15  1  0
 10 13  2  0
 12 13  1  0
 12 14  1  0
 14 17  2  0
 14 18  1  0
 15 16  1  0
 16 19  2  0
 16 20  1  0
 17 21  1  0
 18 22  2  0
 19 24  1  0
 20 25  2  0
 21 26  2  0
 22 26  1  0
 23 24  2  0
 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604674

   4-Chloro-N-{7-hydroxy-5-phenyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}benzamide

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: 365.78

Molecular Weight (Monoisotopic): 365.0680

AlogP: 3.40

#Rotatable Bonds: 3

Polar Surface Area: 92.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.85

CX Basic pKa: ┄

CX LogP: 4.41

CX LogD: 4.28

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -1.87

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays