ethyl 6-amino-3-methyl-4-(4-(dimethylamino)phenyl)-4,7-dihydro-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

ID: ALA4284530

Chembl Id: CHEMBL4284530

PubChem CID: 145991462

Max Phase: Preclinical

Molecular Formula: C18H23N5O2

Molecular Weight: 341.42

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H23N5O2/c1-5-25-18(24)15-14(11-6-8-12(9-7-11)23(3)4)13-10(2)21-22-17(13)20-16(15)19/h6-9,14H,5,19H2,1-4H3,(H2,20,21,22)

Standard InChI Key:  TWYCAFUHSYAQGX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4284530

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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: 341.42

Molecular Weight (Monoisotopic): 341.1852

AlogP: 2.07

#Rotatable Bonds: 4

Polar Surface Area: 96.27

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.18

CX Basic pKa: 4.89

CX LogP: 1.81

CX LogD: 1.81

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -1.04

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