lissoclinotoxin F

Names and Identifiers

Synonyms: Lissoclinotoxin F | lissoclinotoxin F|CHEMBL375614

Canonical SMILES: COc1c(SC)c(CCN(C)C)c2sc3c(CCN(C)C)c(SC)c(OC)c(OC)c3ssc2c1OC

Standard InChI: InChI=1S/C26H38N2O4S5/c1-27(2)13-11-15-21(33-9)17(29-5)19(31-7)25-23(15)35-24-16(12-14-28(3)4)22(34-10)18(30-6)20(32-8)26(24)37-36-25/h11-14H2,1-10H3

Standard InChI Key: DNJBHFLCTDTJMS-UHFFFAOYSA-N

Molfile:

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M  END

Alternative Forms

Parent:

ALA375614
LISSOCLINOTOXIN F

Associated Targets(Human)

HL-60 (67320 Activities)

Explore this target

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

MDA-MB-468 (9477 Activities)

Explore this target

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

Associated Targets(non-human)

Mucor hiemalis (184 Activities)

Explore this target

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

V79 (1637 Activities)

Explore this target

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

Molecule Features

Natural Product: Yes	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: 602.94	Molecular Weight (Monoisotopic): 602.1435	AlogP: 6.99	#Rotatable Bonds: 12
Polar Surface Area: 43.40	Molecular Species: BASE	HBA: 11	HBD: ┄
#RO5 Violations: 3	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: 9.34	CX LogP: 5.45	CX LogD: 2.17
Aromatic Rings: 3	Heavy Atoms: 37	QED Weighted: 0.16	Np Likeness Score: 0.35

References

1. Nakazawa T, Xu J, Nishikawa T, Oda T, Fujita A, Ukai K, Mangindaan RE, Rotinsulu H, Kobayashi H, Namikoshi M.. (2007) Lissoclibadins 4-7, polysulfur aromatic alkaloids from the Indonesian ascidian Lissoclinum cf. badium., 70 (3): [PMID:17269824] [10.1021/np060593c]
2. Davison EK, Sperry J.. (2017) Natural Products with Heteroatom-Rich Ring Systems., 80 (11): [PMID:29135244] [10.1021/acs.jnatprod.7b00575]

Source

Source(1):

Scientific Literature