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Compounds
ALA3769859

(2R,2'R,3S,3'S,4S,4'S,5R,5'R,6R,6'R)-6,6'-(3,3'-(4,4'-(2-(dimethylamino)-1,4-phenylene)bis(ethyne-2,1-diyl)bis(2,5-dimethoxy-4,1-phenylene))bis(prop-2-yne-3,1-diyl))bis(oxy)bis(2-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol)

ID: ALA3769859

Chembl Id: CHEMBL3769859

PubChem CID: 101898226

Max Phase: Preclinical

Molecular Formula: C46H51NO16

Molecular Weight: 873.91

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cc(C#Cc2ccc(C#Cc3cc(OC)c(C#CCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3OC)c(N(C)C)c2)c(OC)cc1C#CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI: InChI=1S/C46H51NO16/c1-47(2)32-19-26(12-14-30-22-33(56-3)28(20-35(30)58-5)9-7-17-60-45-43(54)41(52)39(50)37(24-48)62-45)11-13-27(32)15-16-31-23-34(57-4)29(21-36(31)59-6)10-8-18-61-46-44(55)42(53)40(51)38(25-49)63-46/h11,13,19-23,37-46,48-55H,17-18,24-25H2,1-6H3/t37-,38-,39-,40-,41+,42+,43-,44-,45-,46-/m1/s1

Standard InChI Key: QWDUPULTVCIXLI-BEDJMWONSA-N

Alternative Forms

Parent:

ALA3769859
(2R,3R,4S,5S,6R)-2-[3-[4-[2-[4-[2-[2,5-dimethoxy-4-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-1-ynyl]phenyl]ethynyl]-3-(dimethylamino)phenyl]ethynyl]-2,5-dimethoxyphenyl]prop-2-ynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Associated Targets(Human)

HeLa (62764 Activities)

Explore this target

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

HaCaT (4069 Activities)

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

HEp-2 (3859 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: 873.91	Molecular Weight (Monoisotopic): 873.3208	AlogP: -1.08	#Rotatable Bonds: 11
Polar Surface Area: 238.92	Molecular Species: NEUTRAL	HBA: 17	HBD: 8
#RO5 Violations: 3	HBA (Lipinski): 17	HBD (Lipinski): 8	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.91	CX Basic pKa: 2.65	CX LogP: 1.56	CX LogD: 1.56
Aromatic Rings: 3	Heavy Atoms: 63	QED Weighted: 0.11	Np Likeness Score: 0.33

References

1. Deni E, Zamarrón A, Bonaccorsi P, Carmen Carreño M, Juarranz Á, Puntoriero F, Sciortino MT, Ribagorda M, Barattucci A.. (2016) Glucose-functionalized amino-OPEs as biocompatible photosensitizers in PDT., 111 [PMID:26854378] [10.1016/j.ejmech.2016.01.041]

Source

Source(1):

Scientific Literature