3beta-[(N-Acetyl-Prolyl)-L-Glycyl]-Lup-20(29)-ene-28-diol-3,5,6-trimethylpyrazin-2-carboxylate

ID: ALA4514480

PubChem CID: 155539328

Max Phase: Preclinical

Molecular Formula: C47H70N4O6

Molecular Weight: 787.10

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)c3nc(C)c(C)nc3C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CNC(=O)[C@@H]6CCCN6C(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI: InChI=1S/C47H70N4O6/c1-27(2)32-16-21-47(26-56-42(55)40-30(5)49-28(3)29(4)50-40)23-22-45(10)33(39(32)47)14-15-36-44(9)19-18-37(43(7,8)35(44)17-20-46(36,45)11)57-38(53)25-48-41(54)34-13-12-24-51(34)31(6)52/h32-37,39H,1,12-26H2,2-11H3,(H,48,54)/t32-,33+,34-,35-,36+,37-,39+,44-,45+,46+,47+/m0/s1

Standard InChI Key: WHVAFHCJXUXUQV-PZEPWCAASA-N

Molfile:

 
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M  END

Associated Targets(Human)

HT-29 (80576 Activities)

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

BGC-823 (3035 Activities)

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

HepG2 (196354 Activities)

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

HeLa (62764 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: 787.10	Molecular Weight (Monoisotopic): 786.5295	AlogP: 8.26	#Rotatable Bonds: 8
Polar Surface Area: 127.79	Molecular Species: NEUTRAL	HBA: 8	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 10	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.51	CX Basic pKa: 0.61	CX LogP: 5.88	CX LogD: 5.88
Aromatic Rings: 1	Heavy Atoms: 57	QED Weighted: 0.21	Np Likeness Score: 1.45

References

1. Guo WB, Zhang H, Yan WQ, Liu YM, Zhou F, Cai DS, Zhang WX, Huang XM, Jia XH, Chen HS, Qi JC, Wang PL, Xu B, Lei HM.. (2020) Design, synthesis, and biological evaluation of ligustrazine - betulin amino-acid/dipeptide derivatives as anti-tumor agents., 185 [PMID:31708185] [10.1016/j.ejmech.2019.111839]

3beta-[(N-Acetyl-Prolyl)-L-Glycyl]-Lup-20(29)-ene-28-diol-3,5,6-trimethylpyrazin-2-carboxylate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source