Betulinyl 28-carboxymethoxycarvacrolate

ID: ALA1076486

PubChem CID: 24867174

Max Phase: Preclinical

Molecular Formula: C42H64O4

Molecular Weight: 632.97

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Synonyms: Betulinyl 28-Carboxymethoxycarvacrolate | CHEMBL1076486|Betulinyl 28-carboxymethoxycarvacrolate|BDBM50340405

Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(COC(=O)COc3cc(C(C)C)ccc3C)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/C42H64O4/c1-26(2)29-12-11-28(5)32(23-29)45-24-36(44)46-25-42-20-15-30(27(3)4)37(42)31-13-14-34-39(8)18-17-35(43)38(6,7)33(39)16-19-41(34,10)40(31,9)21-22-42/h11-12,23,26,30-31,33-35,37,43H,3,13-22,24-25H2,1-2,4-10H3/t30-,31+,33-,34+,35-,37+,39-,40+,41+,42+/m0/s1

Standard InChI Key: NLKTXLWBDUQNOJ-OBUBBOKUSA-N

Molfile:

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M  END

Associated Targets(non-human)

Semliki Forest virus (705 Activities)

Explore this target

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

botA Botulinum neurotoxin type A (1303 Activities)

Discover Target: botA

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: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 632.97	Molecular Weight (Monoisotopic): 632.4805	AlogP: 10.06	#Rotatable Bonds: 7
Polar Surface Area: 55.76	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 9.88	CX LogD: 9.88
Aromatic Rings: 1	Heavy Atoms: 46	QED Weighted: 0.24	Np Likeness Score: 1.98

References

1. Pohjala L, Alakurtti S, Ahola T, Yli-Kauhaluoma J, Tammela P.. (2009) Betulin-derived compounds as inhibitors of alphavirus replication., 72 (11): [PMID:19839605] [10.1021/np9003245]
2. Šilhár P, Alakurtti S, Čapková K, Xiaochuan F, Shoemaker CB, Yli-Kauhaluoma J, Janda KD.. (2011) Synthesis and evaluation of library of betulin derivatives against the botulinum neurotoxin A protease., 21 (8): [PMID:21421315] [10.1016/j.bmcl.2011.02.115]

Betulinyl 28-carboxymethoxycarvacrolate

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source