SID103905336

ID: ALA1965789

PubChem CID: 4048231

Max Phase: Preclinical

Molecular Formula: C17H15ClN2O3

Molecular Weight: 330.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc(Cl)cc1C1=NNC(c2ccc3c(c2)OCCO3)C1

Standard InChI:  InChI=1S/C17H15ClN2O3/c18-11-2-3-15(21)12(8-11)14-9-13(19-20-14)10-1-4-16-17(7-10)23-6-5-22-16/h1-4,7-8,13,19,21H,5-6,9H2

Standard InChI Key:  YCFLNCCUABHORO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.4524   -3.0092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3921   -0.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    1.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    0.5475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511   -0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -0.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9071   -1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6017   -1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -2.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2427   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578   -2.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0
  2 12  1  0
  2 22  1  0
  3 13  1  0
  3 23  1  0
  4 15  1  0
  5  6  1  0
  5  7  1  0
  6  8  2  0
  7  9  1  0
  7 11  1  0
  8 10  1  0
  8 11  1  0
  9 14  1  0
  9 16  2  0
 10 15  1  0
 10 18  2  0
 12 13  1  0
 12 14  2  0
 13 17  2  0
 15 20  2  0
 16 17  1  0
 18 19  1  0
 19 21  2  0
 20 21  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1965789

   4-chloro-2-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl)phenol

Molecule Features

Natural Product: Yes

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: 330.77

Molecular Weight (Monoisotopic): 330.0771

AlogP: 3.26

#Rotatable Bonds: 2

Polar Surface Area: 63.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.16

CX Basic pKa: 2.26

CX LogP: 3.01

CX LogD: 2.94

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: -0.48

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays