Ethyl 6-(N-(2-chloropyridin-3-yl)aminomethylene)amino-3-methyl-4-(4-(dimethylamino)phenyl)-4,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

ID: ALA4278954

Chembl Id: CHEMBL4278954

PubChem CID: 145979387

Max Phase: Preclinical

Molecular Formula: C24H26ClN7O2

Molecular Weight: 479.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(N/C=N/c2cccnc2Cl)Nc2[nH]nc(C)c2C1c1ccc(N(C)C)cc1

Standard InChI:  InChI=1S/C24H26ClN7O2/c1-5-34-24(33)20-19(15-8-10-16(11-9-15)32(3)4)18-14(2)30-31-23(18)29-22(20)28-13-27-17-7-6-12-26-21(17)25/h6-13,19H,5H2,1-4H3,(H,27,28)(H2,29,30,31)

Standard InChI Key:  DMXCGLDRESGJFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4278954

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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: 479.97

Molecular Weight (Monoisotopic): 479.1837

AlogP: 4.11

#Rotatable Bonds: 7

Polar Surface Area: 107.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.92

CX Basic pKa: 5.77

CX LogP: 3.36

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.20

Np Likeness Score: -1.27

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