(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-dioxodocosan-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: ALA4797641

PubChem CID: 162674882

Max Phase: Preclinical

Molecular Formula: C188H327N45O59S

Molecular Weight: 4194.01

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCCCCCCCCCCCCCCCC(=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/C188H327N45O59S/c1-16-19-21-22-23-24-25-26-27-28-29-30-31-32-33-54-145(238)125(55-63-146(192)239)215-174(270)137(60-68-154(250)251)226-176(272)139(62-70-156(254)255)224-169(265)127(49-37-40-74-190)212-148(241)71-80-282-82-84-284-86-88-286-90-92-288-94-96-290-98-100-292-101-99-291-97-95-289-93-91-287-89-87-285-85-83-283-81-79-200-164(260)126(48-36-39-73-189)219-170(266)131(52-43-77-202-187(196)197)216-161(257)118(11)107-206-167(263)143(111-234)229-181(277)142(104-122-108-204-124-47-35-34-45-123(122)124)228-185(281)159(120(13)236)233-182(278)144(112-235)230-172(268)128(46-20-17-2)220-177(273)140(72-102-293-15)214-150(243)110-208-165(261)133(57-65-151(244)245)217-162(258)117(10)106-205-160(256)116(9)105-207-183(279)158(115(8)18-3)232-179(275)136(56-64-147(193)240)218-163(259)119(12)210-168(264)130(51-42-76-201-186(194)195)227-184(280)157(114(6)7)231-178(274)129(50-38-41-75-191)221-175(271)138(61-69-155(252)253)225-171(267)132(53-44-78-203-188(198)199)222-173(269)135(59-67-153(248)249)213-149(242)109-209-166(262)134(58-66-152(246)247)223-180(276)141(103-113(4)5)211-121(14)237/h34-35,45,47,108,113-120,125-144,157-159,204,234-236H,16-33,36-44,46,48-107,109-112,189-191H2,1-15H3,(H2,192,239)(H2,193,240)(H,200,260)(H,205,256)(H,206,263)(H,207,279)(H,208,261)(H,209,262)(H,210,264)(H,211,237)(H,212,241)(H,213,242)(H,214,243)(H,215,270)(H,216,257)(H,217,258)(H,218,259)(H,219,266)(H,220,273)(H,221,271)(H,222,269)(H,223,276)(H,224,265)(H,225,267)(H,226,272)(H,227,280)(H,228,281)(H,229,277)(H,230,268)(H,231,274)(H,232,275)(H,233,278)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H4,194,195,201)(H4,196,197,202)(H4,198,199,203)/t115-,116-,117-,118-,119-,120+,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,157-,158-,159-/m0/s1

Standard InChI Key: YYZQOMSLSQBBAJ-MVZNEDITSA-N

Molfile:

 
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220221  1  0
221223  1  0
223222  2  0
221224  1  6
224225  1  0
225226  1  0
226227  2  0
226228  1  0
229230  1  0
230231  1  0
230232  2  0
233234  1  0
234236  1  0
236235  2  0
234237  1  1
237238  1  0
238239  1  0
239229  1  0
240241  1  0
241243  1  0
243242  2  0
241244  1  6
244245  1  0
245246  1  0
246247  2  0
246248  1  0
249250  1  0
250252  1  0
252251  2  0
250253  1  1
253254  1  0
254255  1  0
255256  1  0
256257  1  0
258259  1  0
259261  1  0
261260  2  0
259262  1  6
262263  1  0
262264  1  0
265266  1  0
266267  1  0
266268  2  0
269270  1  0
270272  1  0
272271  2  0
270273  1  1
273274  1  0
274275  1  0
275265  1  0
276277  1  0
277280  1  0
280278  2  0
277279  1  6
282281  1  6
282284  1  0
284283  2  0
282285  1  0
285286  1  0
286287  1  0
287288  2  0
287289  1  0
199290  1  0
290291  1  0
290292  2  0
 16293  1  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: 4194.01	Molecular Weight (Monoisotopic): 4191.3691	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