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

ID: ALA4289503

Chembl Id: CHEMBL4289503

PubChem CID: 145987292

Max Phase: Preclinical

Molecular Formula: C17H22N8OS

Molecular Weight: 386.49

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H22N8OS/c1-8-11-12(9-4-6-10(7-5-9)25(2)3)13(16(26)23-24-17(19)27)14(18)20-15(11)22-21-8/h4-7,12H,18H2,1-3H3,(H,23,26)(H3,19,24,27)(H2,20,21,22)

Standard InChI Key:  ZBYVSLXDHLOSCC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4289503

   ---

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: 386.49

Molecular Weight (Monoisotopic): 386.1637

AlogP: 0.38

#Rotatable Bonds: 3

Polar Surface Area: 137.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.84

CX Basic pKa: 4.99

CX LogP: 0.23

CX LogD: 0.23

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.33

Np Likeness Score: -1.47

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