(1S,2R,6aS,6bR,8aR,12aR,12bR,14bS)-N-(2-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)ethoxy)ethyl)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxamide

ID: ALA5219836

PubChem CID: 168298708

Max Phase: Preclinical

Molecular Formula: C51H74N4O9

Molecular Weight: 887.17

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@H]1[C@H](C)CCC2(C(=O)NCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

Standard InChI: InChI=1S/C51H74N4O9/c1-31-15-20-51(22-21-49(6)34(42(51)32(31)2)11-13-38-48(5)18-17-39(56)47(3,4)37(48)16-19-50(38,49)7)46(61)53-24-26-63-28-30-64-29-27-62-25-23-52-35-10-8-9-33-41(35)45(60)55(44(33)59)36-12-14-40(57)54-43(36)58/h8-11,31-32,36-39,42,52,56H,12-30H2,1-7H3,(H,53,61)(H,54,57,58)/t31-,32+,36?,37+,38-,39?,42+,48+,49-,50-,51?/m1/s1

Standard InChI Key: DJCSCTSFEKKYEJ-HJAHBHOHSA-N

Molfile:

 
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M  END

Associated Targets(Human)

A549 (127892 Activities)

Explore this target

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

Huh-7 (12904 Activities)

Explore this target

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

HepG2 (196354 Activities)

Explore this target

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

MDM2 Tchem Protein cereblon/E3 ubiquitin-protein ligase Mdm2 (233 Activities)

Discover Target: MDM2

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:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 887.17	Molecular Weight (Monoisotopic): 886.5456	AlogP: 6.68	#Rotatable Bonds: 15
Polar Surface Area: 172.60	Molecular Species: NEUTRAL	HBA: 10	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 13	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.59	CX Basic pKa: 1.29	CX LogP: 5.82	CX LogD: 5.82
Aromatic Rings: 1	Heavy Atoms: 64	QED Weighted: 0.08	Np Likeness Score: 1.12

(1S,2R,6aS,6bR,8aR,12aR,12bR,14bS)-N-(2-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethoxy)ethoxy)ethoxy)ethyl)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source