1-Chloro-4-hydrazinophthalazine

ID: ALA5182989

Cas Number: 59275-72-8

PubChem CID: 2793752

Max Phase: Preclinical

Molecular Formula: C8H7ClN4

Molecular Weight: 194.62

Names and Identifiers

Canonical SMILES:  NNc1nnc(Cl)c2ccccc12

Standard InChI:  InChI=1S/C8H7ClN4/c9-7-5-3-1-2-4-6(5)8(11-10)13-12-7/h1-4H,10H2,(H,11,13)

Standard InChI Key:  UQTJGZYAFKMABR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.4279    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    0.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   -0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -0.6147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112    1.4439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    1.8565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -1.8565    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  8  7  2  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  7 11  1  0
 11 12  1  0
 10 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5182989

   1-Chloro-4-hydrazinophthalazine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 194.62

Molecular Weight (Monoisotopic): 194.0359

AlogP: 1.57

#Rotatable Bonds: 1

Polar Surface Area: 63.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.16

CX LogP: 1.58

CX LogD: 1.38

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.53

Np Likeness Score: -1.26

References

1. Wu Q, Sun Z, Chen Z, Liu J, Ding H, Luo C, Wang M, Du D..  (2022)  The discovery of a non-competitive GOT1 inhibitor, hydralazine hydrochloride, via a coupling reaction-based high-throughput screening assay.,  73  [PMID:35820623] [10.1016/j.bmcl.2022.128883]

Source

Source(1):

• Scientific Literature