(3S,6S,9S,49S,52S,55S,59S,62S,65S,68S,71S,74S,80S,83S,87S,91S,94S,97S,100S,103S,106S,109S,112S,115S,121S)-62-((1H-indol-3-yl)methyl)-121-((S)-2-acetamido-4-methylpentanamido)-3-((S)-1-amino-1,5-dioxoicosan-4-ylcarbamoyl)-94-(3-amino-3-oxopropyl)-9,49,106-tris(4-aminobutyl)-91-sec-butyl-71-butyl-6,80,109,115-tetrakis(2-carboxyethyl)-52,100,112-tris(3-guanidinopropyl)-65-((R)-1-hydroxyethyl)-59,68-bis(hydroxymethyl)-103-isopropyl-55,83,87,97-tetramethyl-74-(2-(methylthio)ethyl)-5,8,11,48,51,54,58,61,64,67,70,73,76,79,82,86,90,93,96,99,102,105,108,111,114,117,120-heptacosaoxo-14,17,20,23,26,29,32,35,38,41,44-undecaoxa-4,7,10,47,50,53,57,60,63,66,69,72,75,78,81,85,89,92,95,98,101,104,107,110,113,116,119-heptacosaazatricosahectane-1,123-dicarboxylic acid

ID: ALA4752287

PubChem CID: 162652974

Max Phase: Preclinical

Molecular Formula: C186H323N45O59S

Molecular Weight: 4165.95

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCCCCCCCCCC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O

Standard InChI: InChI=1S/C186H323N45O59S/c1-16-19-21-22-23-24-25-26-27-28-29-30-31-52-143(236)123(53-61-144(190)237)213-172(268)135(58-66-152(248)249)224-174(270)137(60-68-154(252)253)222-167(263)125(47-35-38-72-188)210-146(239)69-78-280-80-82-282-84-86-284-88-90-286-92-94-288-96-98-290-99-97-289-95-93-287-91-89-285-87-85-283-83-81-281-79-77-198-162(258)124(46-34-37-71-187)217-168(264)129(50-41-75-200-185(194)195)214-159(255)116(11)105-204-165(261)141(109-232)227-179(275)140(102-120-106-202-122-45-33-32-43-121(120)122)226-183(279)157(118(13)234)231-180(276)142(110-233)228-170(266)126(44-20-17-2)218-175(271)138(70-100-291-15)212-148(241)108-206-163(259)131(55-63-149(242)243)215-160(256)115(10)104-203-158(254)114(9)103-205-181(277)156(113(8)18-3)230-177(273)134(54-62-145(191)238)216-161(257)117(12)208-166(262)128(49-40-74-199-184(192)193)225-182(278)155(112(6)7)229-176(272)127(48-36-39-73-189)219-173(269)136(59-67-153(250)251)223-169(265)130(51-42-76-201-186(196)197)220-171(267)133(57-65-151(246)247)211-147(240)107-207-164(260)132(56-64-150(244)245)221-178(274)139(101-111(4)5)209-119(14)235/h32-33,43,45,106,111-118,123-142,155-157,202,232-234H,16-31,34-42,44,46-105,107-110,187-189H2,1-15H3,(H2,190,237)(H2,191,238)(H,198,258)(H,203,254)(H,204,261)(H,205,277)(H,206,259)(H,207,260)(H,208,262)(H,209,235)(H,210,239)(H,211,240)(H,212,241)(H,213,268)(H,214,255)(H,215,256)(H,216,257)(H,217,264)(H,218,271)(H,219,269)(H,220,267)(H,221,274)(H,222,263)(H,223,265)(H,224,270)(H,225,278)(H,226,279)(H,227,275)(H,228,266)(H,229,272)(H,230,273)(H,231,276)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H4,192,193,199)(H4,194,195,200)(H4,196,197,201)/t113-,114-,115-,116-,117-,118+,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,155-,156-,157-/m0/s1

Standard InChI Key: DVLZKZHOEQOLOQ-HYZQQMERSA-N

Molfile:

 
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242241  2  0
240243  1  6
243244  1  0
244245  1  0
245246  2  0
245247  1  0
248249  1  0
249251  1  0
251250  2  0
249252  1  1
252253  1  0
253254  1  0
254255  1  0
255256  1  0
257258  1  0
258260  1  0
260259  2  0
258261  1  6
261262  1  0
261263  1  0
264265  1  0
265266  1  0
265267  2  0
268269  1  0
269271  1  0
271270  2  0
269272  1  1
272273  1  0
273274  1  0
274264  1  0
275276  1  0
276279  1  0
279277  2  0
276278  1  6
281280  1  6
281283  1  0
283282  2  0
281284  1  0
284285  1  0
285286  1  0
286287  2  0
286288  1  0
198289  1  0
289290  1  0
289291  2  0
M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 4165.95	Molecular Weight (Monoisotopic): 4163.3378	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. Mallart S,Ingenito R,Bianchi E,Bresciani A,Esposito S,Gallo M,Magotti P,Monteagudo E,Orsatti L,Roversi D,Santoprete A,Tucci F,Veneziano M,Bartsch R,Boehm C,Brasseur D,Bruneau P,Corbier A,Froissant J,Gauzy-Lazo L,Gervat V,Marguet F,Menguy I,Minoletti C,Nicolas MF,Pasquier O,Poirier B,Raux A,Riva L,Janiak P,Strobel H,Duclos O,Illiano S. (2021) Identification of Potent and Long-Acting Single-Chain Peptide Mimetics of Human Relaxin-2 for Cardiovascular Diseases., 64 (4.0): [PMID:33555858] [10.1021/acs.jmedchem.0c01533]
2. Wilson, Kenneth J and 15 more authors. 2018-08-05 Optimization of the first small-molecule relaxin/insulin-like family peptide receptor (RXFP1) agonists: Activation results in an antifibrotic gene expression profile. [PMID:30006176]
3. Mallart, Sergio and 32 more authors. 2021-02-25 Identification of Potent and Long-Acting Single-Chain Peptide Mimetics of Human Relaxin-2 for Cardiovascular Diseases. [PMID:33555858]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source