6-amino-3-(3,5-dichloro-2-hydroxybenzylideneamino)-7-ethyl-4-(ethylamino)-1H-pyrazolo[3,4-b]pyridin-7-ium

ID: ALA4462503

Chembl Id: CHEMBL4462503

PubChem CID: 135502271

Max Phase: Preclinical

Molecular Formula: C17H19Cl2N6O+

Molecular Weight: 394.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNc1cc(N)[n+](CC)c2[nH]nc(/N=C/c3cc(Cl)cc(Cl)c3O)c12

Standard InChI:  InChI=1S/C17H18Cl2N6O/c1-3-21-12-7-13(20)25(4-2)17-14(12)16(23-24-17)22-8-9-5-10(18)6-11(19)15(9)26/h5-8H,3-4H2,1-2H3,(H4,20,21,22,23,24,26)/p+1

Standard InChI Key:  SDTFZVPEHZXOMP-UHFFFAOYSA-O

Alternative Forms

1. Parent:

   

   ALA4462503

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 394.29

Molecular Weight (Monoisotopic): 393.0992

AlogP: 3.65

#Rotatable Bonds: 5

Polar Surface Area: 103.20

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.79

CX Basic pKa: ┄

CX LogP: -0.77

CX LogD: -1.46

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.39

Np Likeness Score: -0.84

References

1.  (2016)  Compositions and methods relating to inhibiting serine hyrdoxymethyltransferase 2 activity, 

Source

Source(1):

• Patent Bioactivity Data