(4S,7S,13S,16S,19S,22S,25S,28S,31S)-4-((4S,7S,10S,13S,16S,19S,22S,25S,28S,34S,37S,40S,44S,47S,50S,53S,56S,59S)-19-((1H-indol-3-yl)methyl)-47-(3-amino-3-oxopropyl)-13-(4-aminobutyl)-37,44-di-sec-butyl-4-carbamoyl-10,53-bis(3-guanidinopropyl)-22-((R)-1-hydroxyethyl)-7,16,25,34-tetrakis(hydroxymethyl)-56-isopropyl-2,40,50,61-tetramethyl-28-(2-(methylthio)ethyl)-6,9,12,15,18,21,24,27,30,33,36,39,43,46,49,52,55,58-octadecaoxo-5,8,11,14,17,20,23,26,29,32,35,38,42,45,48,51,54,57-octadecaazadohexacontan-59-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: ALA4744303

PubChem CID: 162654330

Max Phase: Preclinical

Molecular Formula: C144H247N43O43S

Molecular Weight: 3300.88

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](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(=O)NC[C@H](C)C(=O)N[C@H](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](CO)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)CC

Standard InChI: InChI=1S/C144H247N43O43S/c1-22-74(14)111(136(225)159-60-77(17)116(205)184-112(75(15)23-2)140(229)181-99(65-189)119(208)161-63-105(197)165-93(49-55-231-21)127(216)179-102(68-192)135(224)187-114(79(19)193)141(230)176-97(59-81-61-158-83-35-26-25-34-82(81)83)131(220)180-100(66-190)133(222)168-85(36-27-29-50-145)122(211)167-88(40-33-54-157-144(153)154)124(213)178-101(67-191)134(223)173-94(115(148)204)56-69(4)5)185-129(218)90(41-45-103(147)195)166-117(206)78(18)162-120(209)87(39-32-53-156-143(151)152)171-137(226)109(72(10)11)183-132(221)96(58-71(8)9)175-126(215)91(43-47-107(200)201)169-121(210)84(38-31-52-155-142(149)150)164-104(196)62-160-118(207)98(64-188)177-130(219)95(57-70(6)7)174-123(212)86(37-28-30-51-146)172-139(228)113(76(16)24-3)186-138(227)110(73(12)13)182-128(217)92(44-48-108(202)203)170-125(214)89(163-80(20)194)42-46-106(198)199/h25-26,34-35,61,69-79,84-102,109-114,158,188-193H,22-24,27-33,36-60,62-68,145-146H2,1-21H3,(H2,147,195)(H2,148,204)(H,159,225)(H,160,207)(H,161,208)(H,162,209)(H,163,194)(H,164,196)(H,165,197)(H,166,206)(H,167,211)(H,168,222)(H,169,210)(H,170,214)(H,171,226)(H,172,228)(H,173,223)(H,174,212)(H,175,215)(H,176,230)(H,177,219)(H,178,213)(H,179,216)(H,180,220)(H,181,229)(H,182,217)(H,183,221)(H,184,205)(H,185,218)(H,186,227)(H,187,224)(H,198,199)(H,200,201)(H,202,203)(H4,149,150,155)(H4,151,152,156)(H4,153,154,157)/t74-,75-,76-,77-,78-,79+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,109-,110-,111-,112-,113-,114-/m0/s1

Standard InChI Key: RWBNFPBGYVCBKJ-GATIQJEBSA-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: 3300.88	Molecular Weight (Monoisotopic): 3298.8184	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