JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

Home
Compounds
ALA1076831

(R)-N-((2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-di-sec-butyl-15-(3-guanidinopropyl)-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl)-2,3-dihydroxypropanamide

ID: ALA1076831

Chembl Id: CHEMBL1076831

PubChem CID: 45379634

Max Phase: Preclinical

Molecular Formula: C41H65N9O11

Molecular Weight: 860.02

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2OC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](O)CO)[C@@H](C)OC1=O

Standard InChI: InChI=1S/C41H65N9O11/c1-8-22(3)31-40(59)61-24(5)32(48-36(55)29(52)21-51)37(56)45-26(16-13-19-44-41(42)43)34(53)46-27-17-18-30(60-7)50(38(27)57)33(23(4)9-2)39(58)49(6)28(35(54)47-31)20-25-14-11-10-12-15-25/h10-12,14-15,22-24,26-33,51-52H,8-9,13,16-21H2,1-7H3,(H,45,56)(H,46,53)(H,47,54)(H,48,55)(H4,42,43,44)/t22-,23-,24+,26-,27-,28-,29+,30+,31-,32-,33-/m0/s1

Standard InChI Key: FFTCTTXTQUKETH-WLQPTDKLSA-N

Alternative Forms

Parent:

ALA1076831
(R)-N-((2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-di-sec-butyl-15-(3-guanidinopropyl)-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl)-2,3-dihydroxypropanamide

Associated Targets(Human)

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

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

CELA1 Tchem Elastase 1 (40 Activities)

Discover Target: CELA1

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

Molecule Features

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 860.02	Molecular Weight (Monoisotopic): 859.4804	AlogP: -1.39	#Rotatable Bonds: 14
Polar Surface Area: 294.91	Molecular Species: BASE	HBA: 12	HBD: 9
#RO5 Violations: 3	HBA (Lipinski): 20	HBD (Lipinski): 10	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.38	CX Basic pKa: 11.46	CX LogP: -1.42	CX LogD: -3.15
Aromatic Rings: 1	Heavy Atoms: 61	QED Weighted: 0.05	Np Likeness Score: 1.37

References

1. Zafrir E, Carmeli S.. (2010) Micropeptins from an Israeli fishpond water bloom of the cyanobacterium Microcystis sp., 73 (3): [PMID:20028081] [10.1021/np900546u]

Source

Source(1):

Scientific Literature