((1R,3aS,5aR,5bR,9S,11aR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl 3-(thiomorpholine-4-carbonyl)benzoate

ID: ALA4875192

PubChem CID: 164626137

Max Phase: Preclinical

Molecular Formula: C42H61NO4S

Molecular Weight: 676.02

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)c3cccc(C(=O)N4CCSCC4)c3)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/C42H61NO4S/c1-27(2)30-13-18-42(26-47-37(46)29-10-8-9-28(25-29)36(45)43-21-23-48-24-22-43)20-19-40(6)31(35(30)42)11-12-33-39(5)16-15-34(44)38(3,4)32(39)14-17-41(33,40)7/h8-10,25,30-35,44H,1,11-24,26H2,2-7H3/t30-,31+,32-,33+,34-,35+,39-,40+,41+,42+/m0/s1

Standard InChI Key: LBWAIZJJLCOZDP-QDMGQGEMSA-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: 676.02	Molecular Weight (Monoisotopic): 675.4321	AlogP: 9.05	#Rotatable Bonds: 5
Polar Surface Area: 66.84	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 8.32	CX LogD: 8.32
Aromatic Rings: 1	Heavy Atoms: 48	QED Weighted: 0.25	Np Likeness Score: 1.61

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,5bR,9S,11aR,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl 3-(thiomorpholine-4-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