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Compounds
ALA398439

(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-15-{[(2R,3S)-2-[(2,2-dimethyl-4-{[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]disulfanyl}butanoyl)oxy]-3-phenyl-3-(phenylformamido)propanoyl]oxy}-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

ID: ALA398439

Chembl Id: CHEMBL398439

PubChem CID: 44445835

Max Phase: Preclinical

Molecular Formula: C60H73NO19S2

Molecular Weight: 1176.37

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)C(C)(C)CCSS[C@@H]4C[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

Standard InChI: InChI=1S/C60H73NO19S2/c1-31-38(28-60(74)51(79-53(71)36-22-16-11-17-23-36)49-58(8,40(65)27-41-59(49,30-75-41)80-33(3)64)50(69)47(76-32(2)63)42(31)57(60,6)7)77-54(72)48(43(34-18-12-9-13-19-34)61-52(70)35-20-14-10-15-21-35)78-55(73)56(4,5)24-25-81-82-39-26-37(29-62)44(66)46(68)45(39)67/h9-23,37-41,43-49,51,62,65-68,74H,24-30H2,1-8H3,(H,61,70)/t37-,38+,39-,40+,41-,43+,44-,45+,46+,47-,48-,49+,51+,58-,59+,60-/m1/s1

Standard InChI Key: COUBLLMRINAQGH-QMDNVXHOSA-N

Alternative Forms

Parent:

ALA398439
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2,2-dimethyl-4-[[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]disulfanyl]butanoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatet

Associated Targets(Human)

L2987 (52 Activities)

Explore this target

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: 1176.37	Molecular Weight (Monoisotopic): 1175.4218	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Ganesh T.. (2007) Improved biochemical strategies for targeted delivery of taxoids., 15 (11): [PMID:17419065] [10.1016/j.bmc.2007.03.041]

Source

Source(1):

Scientific Literature