SID16953604

ID: ALA3198910

PubChem CID: 135501981

Max Phase: Preclinical

Molecular Formula: C19H17N2O2PS

Molecular Weight: 368.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(/C=N/NP(=S)(c2ccccc2)c2ccccc2)cc1O

Standard InChI:  InChI=1S/C19H17N2O2PS/c22-18-12-11-15(13-19(18)23)14-20-21-24(25,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-14,22-23H,(H,21,25)/b20-14+

Standard InChI Key:  HCBXGRLYDXWBAC-XSFVSMFZSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -6.4969   -0.4591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990    0.7409    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504    8.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9160    9.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2003    1.4932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015    2.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8003    1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1981   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0978    0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1957   -1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8034    2.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9003    0.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9040    5.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9028    3.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3984    1.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -2.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1040    3.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -0.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095    7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2052    5.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126    8.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071    6.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4015    2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5977   -1.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    7.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  5  1  0
  2  7  1  0
  2  8  1  0
  3 19  1  0
  4 21  1  0
  5  6  1  0
  6 14  2  0
  7  9  2  0
  7 11  1  0
  8 10  2  0
  8 12  1  0
  9 15  1  0
 10 16  1  0
 11 17  2  0
 12 18  2  0
 13 14  1  0
 13 20  1  0
 13 22  2  0
 15 23  2  0
 16 24  2  0
 17 23  1  0
 18 24  1  0
 19 20  2  0
 19 21  1  0
 21 25  2  0
 22 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3198910

   ---

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: 368.40

Molecular Weight (Monoisotopic): 368.0748

AlogP: 3.07

#Rotatable Bonds: 5

Polar Surface Area: 64.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.97

CX Basic pKa: 2.24

CX LogP: 5.16

CX LogD: 5.15

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.28

Np Likeness Score: -0.01

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays