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

ID: ALA4290578

Chembl Id: CHEMBL4290578

PubChem CID: 145988233

Max Phase: Preclinical

Molecular Formula: C16H20N6O

Molecular Weight: 312.38

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H20N6O/c1-8-11-12(9-4-6-10(7-5-9)22(2)3)13(15(18)23)14(17)19-16(11)21-20-8/h4-7,12H,17H2,1-3H3,(H2,18,23)(H2,19,20,21)

Standard InChI Key:  KFJCCNGXFGFJTR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4290578

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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: 312.38

Molecular Weight (Monoisotopic): 312.1699

AlogP: 1.00

#Rotatable Bonds: 3

Polar Surface Area: 113.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.91

CX Basic pKa: 4.99

CX LogP: 0.27

CX LogD: 0.26

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -1.07

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