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Compounds
ALA237264

N-(7-((2R,3R,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyl-tetrahydro-2H-pyran-2-yloxy)-2-oxo-2H-chromen-3-yl)acetamide

ID: ALA237264

Chembl Id: CHEMBL237264

PubChem CID: 44432044

Max Phase: Preclinical

Molecular Formula: C19H23NO8

Molecular Weight: 393.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CO[C@H]1[C@H](O)[C@@H](O)[C@H](Oc2ccc3cc(NC(C)=O)c(=O)oc3c2)OC1(C)C

Standard InChI: InChI=1S/C19H23NO8/c1-9(21)20-12-7-10-5-6-11(8-13(10)27-17(12)24)26-18-15(23)14(22)16(25-4)19(2,3)28-18/h5-8,14-16,18,22-23H,1-4H3,(H,20,21)/t14-,15-,16+,18-/m1/s1

Standard InChI Key: XIIBGBGDPWRIPK-XLMAVXFVSA-N

Alternative Forms

Parent:

ALA237264
N-[7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-oxochromen-3-yl]acetamide

Associated Targets(Human)

SK-BR-3 (5175 Activities)

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

MCF7 (126967 Activities)

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

LNCaP (8286 Activities)

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

Associated Targets(non-human)

Cortical neurone (598 Activities)

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

BMEC (52 Activities)

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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: 393.39	Molecular Weight (Monoisotopic): 393.1424	AlogP: 1.00	#Rotatable Bonds: 4
Polar Surface Area: 127.46	Molecular Species: NEUTRAL	HBA: 8	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 9	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 12.07	CX Basic pKa: ┄	CX LogP: 0.12	CX LogD: 0.12
Aromatic Rings: 2	Heavy Atoms: 28	QED Weighted: 0.66	Np Likeness Score: 1.04

References

1. Ansar S, Burlison JA, Hadden MK, Yu XM, Desino KE, Bean J, Neckers L, Audus KL, Michaelis ML, Blagg BS.. (2007) A non-toxic Hsp90 inhibitor protects neurons from Abeta-induced toxicity., 17 (7): [PMID:17276679] [10.1016/j.bmcl.2007.01.017]

Source

Source(1):

Scientific Literature