((1R,3aS,5aR,5bS,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl 2-(piperidine-1-carbonyl)benzoate

ID: ALA4852038

PubChem CID: 164613947

Max Phase: Preclinical

Molecular Formula: C43H63NO4

Molecular Weight: 657.98

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)N3CCCCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI: InChI=1S/C43H63NO4/c1-28(2)29-17-22-43(27-48-38(47)31-14-10-9-13-30(31)37(46)44-25-11-8-12-26-44)24-23-41(6)32(36(29)43)15-16-34-40(5)20-19-35(45)39(3,4)33(40)18-21-42(34,41)7/h9-10,13-14,29,32-36,45H,1,8,11-12,15-27H2,2-7H3/t29-,32+,33-,34+,35-,36+,40-,41+,42+,43+/m0/s1

Standard InChI Key: FAFUTRAKYCDUJQ-HLXGXBOOSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

MDCK (10148 Activities)

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

Vesicular stomatitis virus (4460 Activities)

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

Human alphaherpesvirus 1 (11089 Activities)

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

Enterovirus E (52 Activities)

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

Human adenovirus 5 (897 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: 657.98	Molecular Weight (Monoisotopic): 657.4757	AlogP: 9.49	#Rotatable Bonds: 5
Polar Surface Area: 66.84	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 8.81	CX LogD: 8.81
Aromatic Rings: 1	Heavy Atoms: 48	QED Weighted: 0.25	Np Likeness Score: 1.80

References

1. Pęcak P, Orzechowska B, Chrobak E, Boryczka S.. (2021) Novel betulin dicarboxylic acid ester derivatives as potent antiviral agents: Design, synthesis, biological evaluation, structure-activity relationship and in-silico study., 225 [PMID:34425312] [10.1016/j.ejmech.2021.113738]

((1R,3aS,5aR,5bS,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl 2-(piperidine-1-carbonyl)benzoate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source