(4S,7S,13S,16S,19S,22S,25S,28S,31S)-4-((4S,7S,10S,13S,16S,19S,22S,25S,28S,34S,37S,40S,43S,46S,49S,52S,55S,58S)-43-((1H-indol-3-yl)methyl)-62-amino-16-(3-amino-3-oxopropyl)-49,55-bis(4-aminobutyl)-19,25-di-sec-butyl-58-carbamoyl-10,52-bis(3-guanidinopropyl)-40-((R)-1-hydroxyethyl)-28,37,46-tris(hydroxymethyl)-7-isopropyl-2,13,22-trimethyl-34-(2-(methylthio)ethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaazadohexacontan-4-ylcarbamoyl)-31-acetamido-19-(4-aminobutyl)-22-sec-butyl-28-(2-carboxyethyl)-7-(3-guanidinopropyl)-13-(hydroxymethyl)-16-isobutyl-25-isopropyl-6,9,12,15,18,21,24,27,30-nonaoxo-5,8,11,14,17,20,23,26,29-nonaazatetratriacontane-1,34-dioic acid

ID: ALA4765167

PubChem CID: 162661521

Max Phase: Preclinical

Molecular Formula: C146H253N45O42S

Molecular Weight: 3342.97

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Standard InChI: InChI=1S/C146H253N45O42S/c1-20-76(12)113(140(230)166-80(16)119(209)188-114(77(13)21-2)142(232)185-102(69-193)121(211)164-67-107(200)169-97(53-61-234-19)130(220)183-104(71-195)137(227)191-116(81(17)196)143(233)181-100(64-83-65-162-85-37-24-23-36-84(83)85)134(224)184-103(70-194)136(226)174-89(40-27-31-56-149)125(215)173-92(44-35-60-161-146(157)158)126(216)172-88(39-26-30-55-148)124(214)170-86(117(152)207)38-25-29-54-147)189-132(222)94(45-49-105(151)198)171-118(208)79(15)165-122(212)91(43-34-59-160-145(155)156)177-138(228)111(74(8)9)187-135(225)99(63-73(6)7)180-129(219)95(47-51-109(203)204)175-123(213)87(42-33-58-159-144(153)154)168-106(199)66-163-120(210)101(68-192)182-133(223)98(62-72(4)5)179-127(217)90(41-28-32-57-150)178-141(231)115(78(14)22-3)190-139(229)112(75(10)11)186-131(221)96(48-52-110(205)206)176-128(218)93(167-82(18)197)46-50-108(201)202/h23-24,36-37,65,72-81,86-104,111-116,162,192-196H,20-22,25-35,38-64,66-71,147-150H2,1-19H3,(H2,151,198)(H2,152,207)(H,163,210)(H,164,211)(H,165,212)(H,166,230)(H,167,197)(H,168,199)(H,169,200)(H,170,214)(H,171,208)(H,172,216)(H,173,215)(H,174,226)(H,175,213)(H,176,218)(H,177,228)(H,178,231)(H,179,217)(H,180,219)(H,181,233)(H,182,223)(H,183,220)(H,184,224)(H,185,232)(H,186,221)(H,187,225)(H,188,209)(H,189,222)(H,190,229)(H,191,227)(H,201,202)(H,203,204)(H,205,206)(H4,153,154,159)(H4,155,156,160)(H4,157,158,161)/t76-,77-,78-,79-,80-,81+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114-,115-,116-/m0/s1

Standard InChI Key: QAPGXEBMPBJRHL-YXVSZBTKSA-N

Molfile:

 
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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: 3342.97	Molecular Weight (Monoisotopic): 3340.8765	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