(S)-2-((3R,6S,9S,12S,15R,E)-9-((1H-imidazol-5-yl)methyl)-15-((3S,6S,9S,12S)-1-((3S,6S,9R,18R,21S,24S,29aS,E)-18-((S)-2-amino-4-carboxybutanamido)-21-(4-aminobutyl)-6-(2-carboxyethyl)-3-(3-guanidinopropyl)-24-((R)-1-hydroxyethyl)-1,4,7,19,22,25-hexaoxo-2,3,4,5,6,7,8,9,10,12,15,17,18,19,20,21,22,23,24,25,27,28,29,29a-tetracosahydro-1H-pyrrolo[2,1-l][1,23,4,7,10,13,16,19]dithiahexaazacycloheptacosin-9-yl)-12-(3-guanidinopropyl)-3,9-bis((R)-1-hydroxyethyl)-6-isobutyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-6-(hydroxymethyl)-12-isopropyl-5,8,11,14-tetraoxo-1,17-dithia-4,7,10,13-tetraazacyclohenicos-19-ene-3-carboxamido)pentanedioic acid

ID: ALA5202369

PubChem CID: 168292677

Max Phase: Preclinical

Molecular Formula: C90H147N27O29S4

Molecular Weight: 2199.59

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSC/C=C/CSC[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSC/C=C/CSC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC1=O)[C@@H](C)O

Standard InChI: InChI=1S/C90H147N27O29S4/c1-44(2)35-56(77(134)114-68(46(5)119)85(142)104-53(19-15-29-99-90(95)96)73(130)110-61-41-149-33-13-11-32-148-40-60(80(137)105-55(88(145)146)23-26-66(126)127)112-78(135)58(38-118)108-76(133)57(36-49-37-97-43-100-49)107-84(141)67(45(3)4)113-81(61)138)106-86(143)69(47(6)120)115-82(139)62-42-150-34-12-10-31-147-39-59(109-71(128)50(92)21-24-64(122)123)79(136)101-51(17-8-9-27-91)75(132)116-70(48(7)121)87(144)117-30-16-20-63(117)83(140)103-52(18-14-28-98-89(93)94)72(129)102-54(74(131)111-62)22-25-65(124)125/h10-13,37,43-48,50-63,67-70,118-121H,8-9,14-36,38-42,91-92H2,1-7H3,(H,97,100)(H,101,136)(H,102,129)(H,103,140)(H,104,142)(H,105,137)(H,106,143)(H,107,141)(H,108,133)(H,109,128)(H,110,130)(H,111,131)(H,112,135)(H,113,138)(H,114,134)(H,115,139)(H,116,132)(H,122,123)(H,124,125)(H,126,127)(H,145,146)(H4,93,94,98)(H4,95,96,99)/b12-10+,13-11+/t46-,47-,48-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,67+,68+,69+,70+/m1/s1

Standard InChI Key: SGOBPDCFDGNDDW-AJHSFQDFSA-N

Molfile:

 
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  4 72  1  0
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108109  1  1
108110  1  0
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112113  1  0
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131130  1  0
131 21  1  0
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133134  1  1
133135  1  0
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138139  1  0
139140  1  0
140141  1  0
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143144  1  0
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146147  1  0
147148  1  0
148149  2  0
148150  1  0
M  END

Associated Targets(Human)

Plasma (7708 Activities)

Explore this target

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: 2199.59	Molecular Weight (Monoisotopic): 2197.9741	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

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source