2-Octyl-4-nitro-2H-benzotriazole

Names and Identifiers

Canonical SMILES: CCCCCCCCn1nc2cccc([N+](=O)[O-])c2n1

Standard InChI: InChI=1S/C14H20N4O2/c1-2-3-4-5-6-7-11-17-15-12-9-8-10-13(18(19)20)14(12)16-17/h8-10H,2-7,11H2,1H3

Standard InChI Key: SJRXOZLNLSPOKS-UHFFFAOYSA-N

Molfile:

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M  CHG  2  10   1  12  -1
M  END

Alternative Forms

Parent:

ALA4077654
---

Associated Targets(Human)

P2RY12 Tclin Purinergic receptor P2Y12 (2369 Activities)

Discover Target: P2RY12

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 276.34	Molecular Weight (Monoisotopic): 276.1586	AlogP: 3.70	#Rotatable Bonds: 8
Polar Surface Area: 73.85	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 4.53	CX LogD: 4.53
Aromatic Rings: 2	Heavy Atoms: 20	QED Weighted: 0.42	Np Likeness Score: -1.10

References

1. Singh D, Silakari O.. (2017) Facile alkylation of 4-nitrobenzotriazole and its platelet aggregation inhibitory activity., 25 (20): [PMID:28789912] [10.1016/j.bmc.2017.07.045]

Source

Source(1):

Scientific Literature