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6-(7-allyl-4-oxo-4,7-dihydro-3H-pyrazolo[3,4-d][1,2,3]triazin-3-yl)-7-fluoro-4-(prop-2-ynyl)-2H-benzo[b][1,4]oxazin-3(4H)-one

ID: ALA2253458

Chembl Id: CHEMBL2253458

PubChem CID: 25139308

Max Phase: Preclinical

Molecular Formula: C18H13FN6O3

Molecular Weight: 380.34

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C#CCN1C(=O)COc2cc(F)c(-n3nnc4c(cnn4CC=C)c3=O)cc21

Standard InChI: InChI=1S/C18H13FN6O3/c1-3-5-23-14-8-13(12(19)7-15(14)28-10-16(23)26)25-18(27)11-9-20-24(6-4-2)17(11)21-22-25/h1,4,7-9H,2,5-6,10H2

Standard InChI Key: XLVPSZSHQJIJET-UHFFFAOYSA-N

Parent:

ALA2253458
7-Fluoro-6-(4-oxo-7-prop-2-enylpyrazolo[3,4-d]triazin-3-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one

Digitaria sanguinalis (1594 Activities)

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

Echinochloa crus-galli (3685 Activities)

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

Amaranthus retroflexus (1838 Activities)

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

Brassica rapa subsp. oleifera (1696 Activities)

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

Protoporphyrinogen IX oxidase (35 Activities)

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

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

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

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

Molecular Weight: 380.34	Molecular Weight (Monoisotopic): 380.1033	AlogP: 0.66	#Rotatable Bonds: 4
Polar Surface Area: 95.14	Molecular Species: NEUTRAL	HBA: 8	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 9	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: 1.94	CX LogD: 1.94
Aromatic Rings: 3	Heavy Atoms: 28	QED Weighted: 0.49	Np Likeness Score: -2.09

1. Li HB, Zhu YQ, Song XW, Hu FZ, Liu B, Li YH, Niu ZX, Liu P, Wang ZH, Song HB, Zou XM, Yang HZ.. (2008) Novel protoporphyrinogen oxidase inhibitors: 3H-pyrazolo[3,4-d][1,2,3]triazin-4-one derivatives., 56 (20): [PMID:18808144] [10.1021/jf801774k]

Source(1):