(4aR,6R,6aR,9S,11S,11aS,11bS,12R)-11b-(acetoxymethyl)-11-hydroxy-6-methoxy-4,4-dimethyl-8-methylene-7-oxotetradecahydro-6a,9-methanocyclohepta[a]naphthalen-12-yl-N2,N6-bis(tert-butoxycarbonyl)lysinate

ID: ALA4590174

PubChem CID: 155568107

Max Phase: Preclinical

Molecular Formula: C39H62N2O11

Molecular Weight: 734.93

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=C1C(=O)[C@]23[C@H](OC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@H]1C[C@H](O)[C@H]2[C@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3OC

Standard InChI: InChI=1S/C39H62N2O11/c1-22-24-19-26(43)29-38(21-49-23(2)42)17-14-16-37(9,10)27(38)20-28(48-11)39(29,30(22)44)31(24)50-32(45)25(41-34(47)52-36(6,7)8)15-12-13-18-40-33(46)51-35(3,4)5/h24-29,31,43H,1,12-21H2,2-11H3,(H,40,46)(H,41,47)/t24-,25-,26-,27+,28+,29-,31+,38-,39+/m0/s1

Standard InChI Key: IVEFPSCYMCGIGC-CTVDLJQQSA-N

Molfile:

 
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M  END

Associated Targets(Human)

TE-1 (337 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

A549 (127892 Activities)

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

MGC-803 (6426 Activities)

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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: 734.93	Molecular Weight (Monoisotopic): 734.4354	AlogP: 5.40	#Rotatable Bonds: 11
Polar Surface Area: 175.79	Molecular Species: NEUTRAL	HBA: 11	HBD: 3
#RO5 Violations: 3	HBA (Lipinski): 13	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 13.09	CX Basic pKa: ┄	CX LogP: 4.51	CX LogD: 4.51
Aromatic Rings: ┄	Heavy Atoms: 52	QED Weighted: 0.11	Np Likeness Score: 1.74

References

1. Ke Y, Hu TX, Huo JF, Yan JK, Wang JY, Yang RH, Xie H, Liu Y, Wang N, Zheng ZJ, Sun YX, Wang C, Du J, Liu HM.. (2019) Synthesis and in vitro biological evaluation of novel derivatives of Flexicaulin A condensation with amino acid trifluoroacetate., 182 [PMID:31494472] [10.1016/j.ejmech.2019.111645]

(4aR,6R,6aR,9S,11S,11aS,11bS,12R)-11b-(acetoxymethyl)-11-hydroxy-6-methoxy-4,4-dimethyl-8-methylene-7-oxotetradecahydro-6a,9-methanocyclohepta[a]naphthalen-12-yl-N2,N6-bis(tert-butoxycarbonyl)lysinate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source