Representations

Synonyms (2): TCMDC-131853 | TCMDC-131853
Synonyms from Alternative Forms(2):

Canonical SMILES: COc1cc(OCCCN(C)Cc2ccc(OC)c(OC)c2)ccc1NC(=O)c1cccc2c(O)c3cccc(F)c3nc12

Standard InChI: InChI=1S/C34H34FN3O6/c1-38(20-21-12-15-28(41-2)30(18-21)43-4)16-7-17-44-22-13-14-27(29(19-22)42-3)36-34(40)25-10-5-8-23-31(25)37-32-24(33(23)39)9-6-11-26(32)35/h5-6,8-15,18-19H,7,16-17,20H2,1-4H3,(H,36,40)(H,37,39)

Standard InChI Key: ZCWJIRCDTQUXJH-UHFFFAOYSA-N

Associated Targets(Human)

HepG2 196354 Activities

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

Glucose transporter 14755 Activities

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

Associated Targets(non-human)

CHRC5 cell line 91 Activities

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

Plasmodium falciparum 966862 Activities

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

Hexose transporter 1 14071 Activities

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

Glucose transporter 14035 Activities

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

Properties

Molecular Weight: 599.66	Molecular Weight (Monoisotopic): 599.2432	AlogP: 6.41	#Rotatable Bonds: 12
Polar Surface Area: 102.38	Molecular Species: BASE	HBA: 8	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 9	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.93	CX Basic pKa: 8.70	CX LogP: 4.79	CX LogD: 4.46
Aromatic Rings: 5	Heavy Atoms: 44	QED Weighted: 0.13	Np Likeness Score: -1.12

References

1. Dodic N, Dumaitre B, Daugan A, Pianetti P.. (1995) Synthesis and activity against multidrug resistance in Chinese hamster ovary cells of new acridone-4-carboxamides., 38 (13): [PMID:7608906] [10.1021/jm00013a017]
2. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF.. (2010) Thousands of chemical starting points for antimalarial lead identification., 465 (7296): [PMID:20485427] [10.1038/nature09107]
3. St. Jude Leishmania screening dataset., [10.6019/CHEMBL3433997]

Source

Source(3):