Cavinafungin B

ID: ALA3577071

PubChem CID: 122177447

Max Phase: Preclinical

Molecular Formula: C40H71N5O8

Molecular Weight: 750.04

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](C)C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCO)C(=O)N[C@@H](C)C=O)C(C)C)[C@@H](C)O

Standard InChI: InChI=1S/C40H71N5O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34(49)43-36(31(6)48)40(53)45-26-29(4)25-33(45)38(51)44-35(28(2)3)39(52)42-32(23-24-46)37(50)41-30(5)27-47/h14-15,27-33,35-36,46,48H,7-13,16-26H2,1-6H3,(H,41,50)(H,42,52)(H,43,49)(H,44,51)/b15-14-/t29-,30+,31-,32+,33+,35+,36+/m1/s1

Standard InChI Key: CZLLOPRJUYUCQD-AFRNNPFGSA-N

Molfile:

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M  END

Associated Targets(non-human)

Clavispora lusitaniae (671 Activities)

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

Nakaseomyces glabratus (9108 Activities)

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

Candida tropicalis (8381 Activities)

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

Candida albicans (78123 Activities)

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

Pichia kudriavzevii (7448 Activities)

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

Candida parapsilosis (8521 Activities)

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

Aspergillus fumigatus (16427 Activities)

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

Zika virus (1028 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: 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: 750.04	Molecular Weight (Monoisotopic): 749.5303	AlogP: 3.84	#Rotatable Bonds: 28
Polar Surface Area: 194.24	Molecular Species: NEUTRAL	HBA: 8	HBD: 6
#RO5 Violations: 2	HBA (Lipinski): 13	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.83	CX Basic pKa: ┄	CX LogP: 3.85	CX LogD: 3.85
Aromatic Rings: ┄	Heavy Atoms: 53	QED Weighted: 0.04	Np Likeness Score: 0.56

References

1. Ortíz-López FJ, Monteiro MC, González-Menéndez V, Tormo JR, Genilloud O, Bills GF, Vicente F, Zhang C, Roemer T, Singh SB, Reyes F.. (2015) Cyclic colisporifungin and linear cavinafungins, antifungal lipopeptides isolated from Colispora cavincola., 78 (3): [PMID:25636062] [10.1021/np500854j]
2. Bernatchez JA, Tran LT, Li J, Luan Y, Siqueira-Neto JL, Li R.. (2020) Drugs for the Treatment of Zika Virus Infection., 63 (2): [PMID:31549836] [10.1021/acs.jmedchem.9b00775]

Cavinafungin B

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source