hantupeptin A

ID: ALA554992

PubChem CID: 25210138

Max Phase: Preclinical

Molecular Formula: C41H60N4O8

Molecular Weight: 736.95

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Synonyms: Hantupeptin A | hantupeptin A|CHEMBL554992|CHEBI:205784|DTXSID001099810|(3S,6S,9S,13S,16S,19S)-3-benzyl-6-[(2S)-butan-2-yl]-7,12,17-trimethyl-13-pent-4-ynyl-9,16-di(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone

Canonical SMILES: C#CCCC[C@@H]1OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)NC(=O)C1C

Standard InChI: InChI=1S/C41H60N4O8/c1-11-13-15-22-31-28(8)36(46)42-33(25(3)4)39(49)44(10)35(27(7)12-2)41(51)53-32(24-29-19-16-14-17-20-29)38(48)45-23-18-21-30(45)37(47)43(9)34(26(5)6)40(50)52-31/h1,14,16-17,19-20,25-28,30-35H,12-13,15,18,21-24H2,2-10H3,(H,42,46)/t27-,28?,30-,31-,32-,33-,34-,35-/m0/s1

Standard InChI Key: QEERUAVEBIAUIV-QUIBGUPGSA-N

Molfile:

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Associated Targets(Human)

MOLT-4 (49676 Activities)

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

MCF7 (126967 Activities)

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

KB (17409 Activities)

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

LoVo (4724 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: 736.95	Molecular Weight (Monoisotopic): 736.4411	AlogP: 3.99	#Rotatable Bonds: 9
Polar Surface Area: 142.63	Molecular Species: NEUTRAL	HBA: 8	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 12	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.52	CX Basic pKa: ┄	CX LogP: 5.40	CX LogD: 5.40
Aromatic Rings: 1	Heavy Atoms: 53	QED Weighted: 0.23	Np Likeness Score: 1.36

References

1. Tripathi A, Puddick J, Prinsep MR, Lee PP, Tan LT.. (2009) Hantupeptin A, a cytotoxic cyclic depsipeptide from a Singapore collection of Lyngbya majuscula., 72 (1): [PMID:19093843] [10.1021/np800448t]
2. Salvador LA, Biggs JS, Paul VJ, Luesch H.. (2011) Veraguamides A-G, cyclic hexadepsipeptides from a dolastatin 16-producing cyanobacterium Symploca cf. hydnoides from Guam., 74 (5): [PMID:21446699] [10.1021/np200076t]

hantupeptin A

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source