SID17506033

ID: ALA3212969

PubChem CID: 795025

Max Phase: Preclinical

Molecular Formula: C15H13N3O

Molecular Weight: 251.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(O)c(/C=N/c2ccc3[nH]ncc3c2)c1

Standard InChI:  InChI=1S/C15H13N3O/c1-10-2-5-15(19)12(6-10)8-16-13-3-4-14-11(7-13)9-17-18-14/h2-9,19H,1H3,(H,17,18)/b16-8+

Standard InChI Key:  PLLHHFLQNCPMER-LZYBPNLTSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   -3.9051    5.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    1.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402    5.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2240    2.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5281    3.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443    5.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5382    5.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5633    3.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  2  4  1  0
  2  6  1  0
  3  7  1  0
  3 14  2  0
  4 11  2  0
  5  6  1  0
  5  8  2  0
  5 11  1  0
  6  9  2  0
  7  8  1  0
  7 12  2  0
  9 12  1  0
 10 13  1  0
 10 14  1  0
 10 15  2  0
 13 17  2  0
 15 16  1  0
 16 18  2  0
 16 19  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3212969

   2-[(1H-indazol-5-ylimino)methyl]-4-methylphenol

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: 251.29

Molecular Weight (Monoisotopic): 251.1059

AlogP: 3.33

#Rotatable Bonds: 2

Polar Surface Area: 61.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.18

CX Basic pKa: 1.93

CX LogP: 3.38

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: -1.52

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays