N-(1-(2-(ethylamino)-2-oxoethyl)-1H-1,2,4-triazol-3-yl)-3-methyl-6-(p-tolyl)isoxazolo[5,4-b]pyridine-4-carboxamide

ID: ALA5180295

Chembl Id: CHEMBL5180295

PubChem CID: 168273843

Max Phase: Preclinical

Molecular Formula: C21H21N7O3

Molecular Weight: 419.45

Names and Identifiers

Canonical SMILES:  CCNC(=O)Cn1cnc(NC(=O)c2cc(-c3ccc(C)cc3)nc3onc(C)c23)n1

Standard InChI:  InChI=1S/C21H21N7O3/c1-4-22-17(29)10-28-11-23-21(26-28)25-19(30)15-9-16(14-7-5-12(2)6-8-14)24-20-18(15)13(3)27-31-20/h5-9,11H,4,10H2,1-3H3,(H,22,29)(H,25,26,30)

Standard InChI Key:  KLDRYRBUWQDJOS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5180295

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 419.45

Molecular Weight (Monoisotopic): 419.1706

AlogP: 2.49

#Rotatable Bonds: 6

Polar Surface Area: 127.83

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.01

CX Basic pKa: ┄

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -2.37

References

1. Nascimento IJDS, Santos-Júnior PFDS, Aquino TM, Araújo-Júnior JX, Silva-Júnior EFD..  (2021)  Insights on Dengue and Zika NS5 RNA-dependent RNA polymerase (RdRp) inhibitors.,  224  [PMID:34274831] [10.1016/j.ejmech.2021.113698]

Source

Source(1):

• Scientific Literature