N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(4-(furan-2-ylmethyl)-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-ylthio)acetamide

ID: ALA4578783

Cas Number: 585550-01-2

PubChem CID: 1034375

Max Phase: Preclinical

Molecular Formula: C21H18N4O4S2

Molecular Weight: 454.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2

Standard InChI:  InChI=1S/C21H18N4O4S2/c26-19(22-14-5-6-16-17(11-14)29-9-8-28-16)13-31-21-24-23-20(18-4-2-10-30-18)25(21)12-15-3-1-7-27-15/h1-7,10-11H,8-9,12-13H2,(H,22,26)

Standard InChI Key:  JYTVYKHADDASOT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4578783

   N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(furan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

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: 454.53

Molecular Weight (Monoisotopic): 454.0769

AlogP: 4.15

#Rotatable Bonds: 7

Polar Surface Area: 91.41

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.72

CX Basic pKa: 0.71

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.42

Np Likeness Score: -2.81

References

1. Turku A, Borrel A, Leino TO, Karhu L, Kukkonen JP, Xhaard H..  (2016)  Pharmacophore Model To Discover OX1 and OX2 Orexin Receptor Ligands.,  59  (18): [PMID:27546834] [10.1021/acs.jmedchem.6b00333]

Source

Source(1):

• Scientific Literature