Micropeptin 478-B

ID: ALA1078918

PubChem CID: 46883094

Max Phase: Preclinical

Molecular Formula: C41H64ClN9O17S2

Molecular Weight: 1054.60

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Synonyms: Micropeptin 478 B | Micropeptin 478 B|CHEMBL1078918|BDBM50478450

Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)c(Cl)c2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](COS(C)(=O)=O)OS(=O)(=O)O)[C@@H](C)OC1=O

Standard InChI: InChI=1S/C41H64ClN9O17S2/c1-8-20(3)31-40(60)67-22(5)32(49-36(56)29(68-70(63,64)65)19-66-69(7,61)62)37(57)46-25(11-10-16-45-41(43)44)34(54)47-26-13-15-30(53)51(38(26)58)33(21(4)9-2)39(59)50(6)27(35(55)48-31)18-23-12-14-28(52)24(42)17-23/h12,14,17,20-22,25-27,29-33,52-53H,8-11,13,15-16,18-19H2,1-7H3,(H,46,57)(H,47,54)(H,48,55)(H,49,56)(H4,43,44,45)(H,63,64,65)/t20-,21-,22+,25-,26-,27-,29+,30+,31-,32-,33-/m0/s1

Standard InChI Key: LVURVBKIEAMRJF-BYJMUUBVSA-N

Molfile:

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M  END

Associated Targets(Human)

PLG Tclin Plasminogen (2339 Activities)

Discover Target: PLG

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

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

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

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: 1054.60	Molecular Weight (Monoisotopic): 1053.3550	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Ishida K, Matsuda H, Murakami M, Yamaguchi K. (1997) Micropeptins 478-A and -B, Plasmin Inhibitors from the Cyanobacterium Microcystis aeruginosa , 60 (2): [10.1021/np9606815]
2. Gesner-Apter S, Carmeli S.. (2009) Protease inhibitors from a water bloom of the cyanobacterium Microcystis aeruginosa., 72 (8): [PMID:19650639] [10.1021/np900340t]

Micropeptin 478-B

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source