bis-(((1aR,7aS,10aS,10bS,E)-1a-Methyl-8-methylene-9-oxo-1a,2,3, 6,7,7a,8,9,10a,10b-decahydrooxireno[2',3':9,10]cyclodeca[1,2-b]furan-5-yl)methyl)-4,4'-(nonane-1,9-diyl)bis-(azanediyl))bis-(4-oxobutanoate)

ID: ALA4100212

PubChem CID: 132248178

Max Phase: Preclinical

Molecular Formula: C47H66N2O12

Molecular Weight: 851.05

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)NCCCCCCCCCNC(=O)CCC(=O)OC/C1=C/CC[C@@]3(C)O[C@H]3[C@H]3OC(=O)C(=C)[C@@H]3CC1)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI: InChI=1S/C47H66N2O12/c1-30-34-18-16-32(14-12-24-46(3)42(60-46)40(34)58-44(30)54)28-56-38(52)22-20-36(50)48-26-10-8-6-5-7-9-11-27-49-37(51)21-23-39(53)57-29-33-15-13-25-47(4)43(61-47)41-35(19-17-33)31(2)45(55)59-41/h14-15,34-35,40-43H,1-2,5-13,16-29H2,3-4H3,(H,48,50)(H,49,51)/b32-14+,33-15+/t34-,35-,40-,41-,42-,43-,46+,47+/m0/s1

Standard InChI Key: RCPHRFZUHXWSOB-BFDWIZADSA-N

Molfile:

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M  END

Associated Targets(Human)

HOP-92 (41141 Activities)

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

Molecular Weight: 851.05	Molecular Weight (Monoisotopic): 850.4616	AlogP: 6.11	#Rotatable Bonds: 20
Polar Surface Area: 188.46	Molecular Species: NEUTRAL	HBA: 12	HBD: 2
#RO5 Violations: 3	HBA (Lipinski): 14	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 5.58	CX LogD: 5.58
Aromatic Rings: ┄	Heavy Atoms: 61	QED Weighted: 0.04	Np Likeness Score: 0.98

bis-(((1aR,7aS,10aS,10bS,E)-1a-Methyl-8-methylene-9-oxo-1a,2,3, 6,7,7a,8,9,10a,10b-decahydrooxireno[2',3':9,10]cyclodeca[1,2-b]furan-5-yl)methyl)-4,4'-(nonane-1,9-diyl)bis-(azanediyl))bis-(4-oxobutanoate)

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source