Micropeptin 478-A

ID: ALA1078917

PubChem CID: 46883093

Max Phase: Preclinical

Molecular Formula: C41H64ClN9O14S

Molecular Weight: 974.53

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 A | Micropeptin 478 A|CHEMBL1078917|BDBM50478449

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](O)COS(C)(=O)=O)[C@@H](C)OC1=O

Standard InChI: InChI=1S/C41H64ClN9O14S/c1-8-20(3)31-40(61)65-22(5)32(49-36(57)29(53)19-64-66(7,62)63)37(58)46-25(11-10-16-45-41(43)44)34(55)47-26-13-15-30(54)51(38(26)59)33(21(4)9-2)39(60)50(6)27(35(56)48-31)18-23-12-14-28(52)24(42)17-23/h12,14,17,20-22,25-27,29-33,52-54H,8-11,13,15-16,18-19H2,1-7H3,(H,46,58)(H,47,55)(H,48,56)(H,49,57)(H4,43,44,45)/t20-,21-,22+,25-,26-,27-,29+,30+,31-,32-,33-/m0/s1

Standard InChI Key: QVGYFOADABRHJT-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: 974.53	Molecular Weight (Monoisotopic): 973.3982	AlogP: -1.70	#Rotatable Bonds: 15
Polar Surface Area: 349.28	Molecular Species: BASE	HBA: 15	HBD: 10
#RO5 Violations: 3	HBA (Lipinski): 23	HBD (Lipinski): 11	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 7.94	CX Basic pKa: 11.40	CX LogP: -1.46	CX LogD: -2.07
Aromatic Rings: 1	Heavy Atoms: 66	QED Weighted: 0.03	Np Likeness Score: 1.16

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-A

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source