(3R)-3-[(1S,4R,7S,14S,17S,20R,23S,31R)-7-tert-butyl-26,27-dichloro-31-hydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0^{9,14}.0^{23,31}.0^{25,30}]dotriaconta-10,25(30),26,28-tetraen-20-yl]-3-hydroxypropanoic acid

ID: ALA500282

PubChem CID: 11679495

Max Phase: Preclinical

Molecular Formula: C37H47Cl2N7O12

Molecular Weight: 852.73

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Synonyms: Kutzneride 4 | Kutzneride 4|CHEMBL500282|CHEBI:204671|(3R)-3-[(1S,4R,7S,14S,17S,20R,23S,31R)-7-tert-butyl-26,27-dichloro-31-hydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-10,25(30),26,28-tetraen-20-yl]-3-hydroxypropanoic acid

Canonical SMILES: COC[C@@H]1NC(=O)[C@@H]2CCC=NN2C(=O)[C@H](C(C)(C)C)OC(=O)[C@@H](C2(C)CC2)NC(=O)[C@@H]2C[C@@]3(O)c4ccc(Cl)c(Cl)c4N[C@H]3N2C(=O)[C@@H]([C@H](O)CC(=O)O)NC1=O

Standard InChI: InChI=1S/C37H47Cl2N7O12/c1-35(2,3)27-32(54)46-19(7-6-12-40-46)29(51)41-18(15-57-5)28(50)42-25(21(47)13-22(48)49)31(53)45-20(30(52)44-26(33(55)58-27)36(4)10-11-36)14-37(56)16-8-9-17(38)23(39)24(16)43-34(37)45/h8-9,12,18-21,25-27,34,43,47,56H,6-7,10-11,13-15H2,1-5H3,(H,41,51)(H,42,50)(H,44,52)(H,48,49)/t18-,19-,20-,21+,25+,26-,27+,34-,37+/m0/s1

Standard InChI Key: IURQCOHKGOZHQD-QLXFUGDFSA-N

Molfile:

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M  END

Associated Targets(non-human)

Pectobacterium carotovorum (295 Activities)

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Staphylococcus aureus (210822 Activities)

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Drechslera (102 Activities)

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Fusarium culmorum (260 Activities)

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Pseudomonas savastanoi pv. savastanoi (9 Activities)

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Aspergillus fumigatus (16427 Activities)

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Candida albicans (78123 Activities)

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Calonectria canadiana (4 Activities)

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Fusarium avenaceum (92 Activities)

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Ilyonectria destructans (10 Activities)

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Natural Product: Yes	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: Yes

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: 852.73	Molecular Weight (Monoisotopic): 851.2660	AlogP: 0.22	#Rotatable Bonds: 6
Polar Surface Area: 265.60	Molecular Species: ACID	HBA: 13	HBD: 7
#RO5 Violations: 3	HBA (Lipinski): 19	HBD (Lipinski): 7	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.62	CX Basic pKa: 1.48	CX LogP: -0.55	CX LogD: -3.89
Aromatic Rings: 1	Heavy Atoms: 58	QED Weighted: 0.19	Np Likeness Score: 1.06

References

1. Broberg A, Menkis A, Vasiliauskas R.. (2006) Kutznerides 1-4, depsipeptides from the actinomycete Kutzneria sp. 744 inhabiting mycorrhizal roots of Picea abies seedlings., 69 (1): [PMID:16441076] [10.1021/np050378g]
2. Pohanka A, Menkis A, Levenfors J, Broberg A.. (2006) Low-abundance kutznerides from Kutzneria sp. 744., 69 (12): [PMID:17190458] [10.1021/np0604331]

(3R)-3-[(1S,4R,7S,14S,17S,20R,23S,31R)-7-tert-butyl-26,27-dichloro-31-hydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptaazapentacyclo[20.10.0.0^{9,14}.0^{23,31}.0^{25,30}]dotriaconta-10,25(30),26,28-tetraen-20-yl]-3-hydroxypropanoic acid

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source