(4S,7S,13S,16S,19S,22S,25S,28S,31S)-4-((4S,7S,10S,13S,16S,19S,22S,25S,28S,34S,37S,41S,44S,47S,50S,53S,56S,59S)-19-((1H-indol-3-yl)methyl)-47-(3-amino-3-oxopropyl)-13-(4-aminobutyl)-44-sec-butyl-4-carbamoyl-10,53-bis(3-guanidinopropyl)-22-((R)-1-hydroxyethyl)-7,16,25,34-tetrakis(hydroxymethyl)-56-isopropyl-2,37,41,50,61-pentamethyl-28-(2-(methylthio)ethyl)-6,9,12,15,18,21,24,27,30,33,36,40,43,46,49,52,55,58-octadecaoxo-5,8,11,14,17,20,23,26,29,32,35,39,42,45,48,51,54,57-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: ALA4761424

PubChem CID: 162659417

Max Phase: Preclinical

Molecular Formula: C141H241N43O43S

Molecular Weight: 3258.80

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

Standard InChI: InChI=1S/C141H241N43O43S/c1-21-72(13)109(136(225)160-75(16)114(203)156-58-74(15)113(202)175-96(62-185)116(205)157-61-103(194)163-91(47-53-228-20)125(214)178-100(66-189)133(222)184-111(77(18)190)138(227)174-95(57-79-59-155-81-33-24-23-32-80(79)81)129(218)179-98(64-187)131(220)166-83(34-25-27-48-142)120(209)165-86(38-31-52-154-141(150)151)122(211)177-99(65-188)132(221)171-92(112(145)201)54-67(3)4)182-127(216)88(39-43-101(144)192)164-115(204)76(17)159-118(207)85(37-30-51-153-140(148)149)169-134(223)107(70(9)10)181-130(219)94(56-69(7)8)173-124(213)89(41-45-105(197)198)167-119(208)82(36-29-50-152-139(146)147)162-102(193)60-158-117(206)97(63-186)176-128(217)93(55-68(5)6)172-121(210)84(35-26-28-49-143)170-137(226)110(73(14)22-2)183-135(224)108(71(11)12)180-126(215)90(42-46-106(199)200)168-123(212)87(161-78(19)191)40-44-104(195)196/h23-24,32-33,59,67-77,82-100,107-111,155,185-190H,21-22,25-31,34-58,60-66,142-143H2,1-20H3,(H2,144,192)(H2,145,201)(H,156,203)(H,157,205)(H,158,206)(H,159,207)(H,160,225)(H,161,191)(H,162,193)(H,163,194)(H,164,204)(H,165,209)(H,166,220)(H,167,208)(H,168,212)(H,169,223)(H,170,226)(H,171,221)(H,172,210)(H,173,213)(H,174,227)(H,175,202)(H,176,217)(H,177,211)(H,178,214)(H,179,218)(H,180,215)(H,181,219)(H,182,216)(H,183,224)(H,184,222)(H,195,196)(H,197,198)(H,199,200)(H4,146,147,152)(H4,148,149,153)(H4,150,151,154)/t72-,73-,74-,75-,76-,77+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,107-,108-,109-,110-,111-/m0/s1

Standard InChI Key: PISSFWBOUOULPD-NHOUYVBISA-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: 3258.80	Molecular Weight (Monoisotopic): 3256.7714	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