Ethyl 3-methyl-4-(4-(dimethylamino)phenyl)-6-(2-(2,4-dioxopentan-3-ylidene)hydrazino)-4,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

ID: ALA4285992

Chembl Id: CHEMBL4285992

PubChem CID: 145991996

Max Phase: Preclinical

Molecular Formula: C23H28N6O4

Molecular Weight: 452.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(NN=C(C(C)=O)C(C)=O)Nc2[nH]nc(C)c2C1c1ccc(N(C)C)cc1

Standard InChI:  InChI=1S/C23H28N6O4/c1-7-33-23(32)19-18(15-8-10-16(11-9-15)29(5)6)17-12(2)25-27-21(17)24-22(19)28-26-20(13(3)30)14(4)31/h8-11,18,28H,7H2,1-6H3,(H2,24,25,27)

Standard InChI Key:  ZNUNKRGJGNLPQV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4285992

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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: 452.52

Molecular Weight (Monoisotopic): 452.2172

AlogP: 2.24

#Rotatable Bonds: 8

Polar Surface Area: 128.78

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.53

CX Basic pKa: 4.87

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.24

Np Likeness Score: -0.99

References

1. El-Gohary NS, Shaaban MI..  (2018)  Design, synthesis, antimicrobial, antiquorum-sensing and antitumor evaluation of new series of pyrazolopyridine derivatives.,  157  [PMID:30138804] [10.1016/j.ejmech.2018.08.008]

Source

Source(1):

• Scientific Literature