2,2-dimethyl-3-(4-(7-(pyridin-2-ylamino)benzo[c][1,2,5]thiadiazol-4-yl)-1H-1,2,3-triazol-1-yl)-2,3-dihydronaphtho[1,2-b]furan-4,5-dione

ID: ALA4560404

PubChem CID: 155558227

Max Phase: Preclinical

Molecular Formula: C27H19N7O3S

Molecular Weight: 521.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(-c2ccc(Nc3ccccn3)c3nsnc23)nn1

Standard InChI:  InChI=1S/C27H19N7O3S/c1-27(2)26(20-24(36)23(35)14-7-3-4-8-15(14)25(20)37-27)34-13-18(30-33-34)16-10-11-17(22-21(16)31-38-32-22)29-19-9-5-6-12-28-19/h3-13,26H,1-2H3,(H,28,29)

Standard InChI Key:  ZLFDIBARBTYWTJ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4560404

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 521.56

Molecular Weight (Monoisotopic): 521.1270

AlogP: 4.62

#Rotatable Bonds: 4

Polar Surface Area: 124.78

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.36

CX Basic pKa: 4.84

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -0.51

References

1. da Silva Júnior EN, Jardim GAM, Jacob C, Dhawa U, Ackermann L, de Castro SL..  (2019)  Synthesis of quinones with highlighted biological applications: A critical update on the strategies towards bioactive compounds with emphasis on lapachones.,  179  [PMID:31306817] [10.1016/j.ejmech.2019.06.056]

2. Gong Q, Hu J, Wang P, Li X, Zhang X..  (2021)  A comprehensive review on β-lapachone: Mechanisms, structural modifications, and therapeutic potentials.,  210  [PMID:33158575] [10.1016/j.ejmech.2020.112962]

Source

Source(1):

• Scientific Literature