sodium (2R)-2-[(2R,5S,6R)-6-[(1S,2S,3S,5R)-5-[(3S,5S,7R,9S,10S,12R,15S)-15-[4-(4-tert-butylphenyl)triazol-1-yl]-3-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.5(7.3)5]pentadec-13-en-9-yl]-2-hydroxy-1,3-dimethyl-4-oxo-heptyl]-5-methyl-tetrahydropyran-2-yl]butanoate

ID: ALA4524968

PubChem CID: 155538736

Max Phase: Preclinical

Molecular Formula: C54H82N3NaO10

Molecular Weight: 934.27

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)[O-])CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@H](n3cc(-c4ccc(C(C)(C)C)cc4)nn3)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C.[Na+]

Standard InChI: InChI=1S/C54H83N3O10.Na/c1-14-39(49(60)61)42-22-17-31(4)47(64-42)35(8)45(58)34(7)46(59)40(15-2)48-32(5)29-33(6)53(65-48)26-23-43(57-30-41(55-56-57)37-18-20-38(21-19-37)50(10,11)12)54(67-53)28-27-51(13,66-54)44-24-25-52(62,16-3)36(9)63-44;/h18-21,23,26,30-36,39-40,42-45,47-48,58,62H,14-17,22,24-25,27-29H2,1-13H3,(H,60,61);/q;+1/p-1/t31-,32-,33+,34-,35-,36-,39+,40-,42+,43-,44+,45+,47+,48-,51-,52+,53-,54-;/m0./s1

Standard InChI Key: VISWQCFQPPJSKS-ZVDSPYHHSA-M

Molfile:

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M  CHG  2   1   1  39  -1
M  END

Associated Targets(Human)

U-87 MG (3946 Activities)

Explore this target

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

HeLa (62764 Activities)

Explore this target

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

Caco-2 (12174 Activities)

Explore this target

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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 934.27	Molecular Weight (Monoisotopic): 933.6078	AlogP: 9.62	#Rotatable Bonds: 14
Polar Surface Area: 171.69	Molecular Species: ACID	HBA: 12	HBD: 3
#RO5 Violations: 3	HBA (Lipinski): 13	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.45	CX Basic pKa: ┄	CX LogP: 11.63	CX LogD: 8.78
Aromatic Rings: 2	Heavy Atoms: 67	QED Weighted: 0.15	Np Likeness Score: 1.23

Names and Identifiers

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source