(S)-1-((3R,6S,9S,12R)-12-((S)-2-((S)-1-((3S,6S,9S,12S)-1-((3R,6S,9S,15S,18R)-18-(2-aminoacetamido)-15-(3-guanidinopropyl)-6-(hydroxymethyl)-9-(2-(methylthio)ethyl)-5,8,11,14,17,22-hexaoxo-1,20-dithia-4,7,10,13,16-pentaazacyclotricosan-3-yl)-6-(3-guanidinopropyl)-9-((R)-1-hydroxyethyl)-12-(hydroxymethyl)-3-isopropyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecan-13-oyl)pyrrolidine-2-carboxamido)-3-phenylpropanamido)-6-(3-guanidinopropyl)-9-methyl-5,8,11,16-tetraoxo-1,14-dithia-4,7,10-triazacycloheptadecane-3-carbonyl)pyrrolidine-2-carboxylic acid

ID: ALA5198001

PubChem CID: 168288628

Max Phase: Preclinical

Molecular Formula: C82H131N27O24S5

Molecular Weight: 2039.45

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CN)CSCC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CSCC(=O)CSC[C@@H](C(=O)N3CCC[C@H]3C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC2=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CO)NC1=O

Standard InChI: InChI=1S/C82H131N27O24S5/c1-41(2)62(106-73(126)56-39-137-34-45(113)33-135-37-54(96-60(115)29-83)72(125)98-47(16-9-22-90-80(84)85)65(118)93-30-61(116)95-50(21-27-134-5)67(120)101-52(31-110)70(123)104-56)75(128)99-49(18-11-24-92-82(88)89)68(121)107-63(43(4)112)76(129)102-53(32-111)77(130)108-25-12-19-58(108)74(127)100-51(28-44-14-7-6-8-15-44)69(122)103-55-38-136-35-46(114)36-138-40-57(78(131)109-26-13-20-59(109)79(132)133)105-66(119)48(17-10-23-91-81(86)87)97-64(117)42(3)94-71(55)124/h6-8,14-15,41-43,47-59,62-63,110-112H,9-13,16-40,83H2,1-5H3,(H,93,118)(H,94,124)(H,95,116)(H,96,115)(H,97,117)(H,98,125)(H,99,128)(H,100,127)(H,101,120)(H,102,129)(H,103,122)(H,104,123)(H,105,119)(H,106,126)(H,107,121)(H,132,133)(H4,84,85,90)(H4,86,87,91)(H4,88,89,92)/t42-,43+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,62-,63-/m0/s1

Standard InChI Key: PEHZJQPIFLFTFS-YNMFZMQDSA-N

Molfile:

 
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M  END

Associated Targets(Human)

Plasma (7708 Activities)

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

F11 Tchem Coagulation factor XI (1733 Activities)

Discover Target: F11

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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2039.45	Molecular Weight (Monoisotopic): 2037.8464	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. Carle V, Wu Y, Mukherjee R, Kong XD, Rogg C, Laurent Q, Cecere E, Villequey C, Konakalla MS, Maric T, Lamers C, Díaz-Perlas C, Butler K, Goto J, Stegmayr B, Heinis C.. (2021) Development of Selective FXIa Inhibitors Based on Cyclic Peptides and Their Application for Safe Anticoagulation., 64 (10.0): [PMID:33974422] [10.1021/acs.jmedchem.1c00056]

Names and Identifiers

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Associated Targets(Human)

Molecule Features

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References

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