6-Amino-4,7-dihydro-3-methyl-4-(4-(dimethylamino)phenyl)-N'-(2,5-dinitrophenyl)-1H-pyrazolo[3,4-b]pyridine-5-carbohydrazide

ID: ALA4292895

Chembl Id: CHEMBL4292895

PubChem CID: 145987667

Max Phase: Preclinical

Molecular Formula: C22H23N9O5

Molecular Weight: 493.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c2c1C(c1ccc(N(C)C)cc1)C(C(=O)NNc1cc([N+](=O)[O-])ccc1[N+](=O)[O-])=C(N)N2

Standard InChI:  InChI=1S/C22H23N9O5/c1-11-17-18(12-4-6-13(7-5-12)29(2)3)19(20(23)24-21(17)27-25-11)22(32)28-26-15-10-14(30(33)34)8-9-16(15)31(35)36/h4-10,18,26H,23H2,1-3H3,(H,28,32)(H2,24,25,27)

Standard InChI Key:  UVSWADRBKPYGDC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4292895

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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: 493.48

Molecular Weight (Monoisotopic): 493.1822

AlogP: 2.47

#Rotatable Bonds: 7

Polar Surface Area: 197.38

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.45

CX Basic pKa: 4.99

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -1.53

References

1. El-Gohary NS, Shaaban MI..  (2018)  New pyrazolopyridine analogs: Synthesis, antimicrobial, antiquorum-sensing and antitumor screening.,  152  [PMID:29702448] [10.1016/j.ejmech.2018.04.025]

Source

Source(1):

• Scientific Literature