SID26661336

ID: ALA1958251

PubChem CID: 135458873

Max Phase: Preclinical

Molecular Formula: C13H10ClN3O2

Molecular Weight: 275.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/c1cc(Cl)ccc1O)c1ccncc1

Standard InChI:  InChI=1S/C13H10ClN3O2/c14-11-1-2-12(18)10(7-11)8-16-17-13(19)9-3-5-15-6-4-9/h1-8,18H,(H,17,19)/b16-8+

Standard InChI Key:  XBMCOYHOYXSRDF-LZYBPNLTSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   -4.7181   -5.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193   -6.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0044   -6.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880   -6.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2909   -5.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0062   -5.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729   -6.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5716   -7.6549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8565   -8.0663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8552   -8.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401   -9.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5690   -9.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432  -10.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4289  -10.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859  -10.1237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -9.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329   -8.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4341   -6.8309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 11 13  2  0
  1  2  2  0
 12 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  4  8  1  0
 16 17  1  0
 17 18  2  0
 18 12  1  0
  8  9  2  0
  2 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1958251

   ---

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: 275.69

Molecular Weight (Monoisotopic): 275.0462

AlogP: 2.20

#Rotatable Bonds: 3

Polar Surface Area: 74.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.21

CX Basic pKa: 3.03

CX LogP: 2.05

CX LogD: 1.98

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -1.80

References

1. PubChem BioAssay data set, 

2. Distinto S, Esposito F, Kirchmair J, Cardia MC, Gaspari M, Maccioni E, Alcaro S, Markt P, Wolber G, Zinzula L, Tramontano E..  (2012)  Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach.,  50  [PMID:22361685] [10.1016/j.ejmech.2012.01.056]

3.  (2020)  Inhibitors of GPR174 and Uses Thereof, 

4.  (2020)  Methods and Compositions for Treating Cancer, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data