(3S,6S,10S,13S,16S,19S,22S,25S,28S,31S,37S)-3-((4S,7S,10S,13S,16S,20S,23S,26S,29S,32S)-13-((1H-indol-3-yl)methyl)-26,29-bis(4-aminobutyl)-4-butyl-32-carbamoyl-23-(3-guanidinopropyl)-10-((R)-1-hydroxyethyl)-7,16-bis(hydroxymethyl)-20-methyl-2,5,8,11,14,17,21,24,27,30,39-undecaoxo-3-oxa-6,9,12,15,18,22,25,28,31,38-decaazatetracontylcarbamoyl)-37-((S)-2-acetamido-4-methylpentanamido)-13-(3-amino-3-oxopropyl)-25-(4-aminobutyl)-10-sec-butyl-28-(2-carboxyethyl)-19,31-bis(3-guanidinopropyl)-22-isopropyl-6,16-dimethyl-5,9,12,15,18,21,24,27,30,33,36-undecaoxo-4,8,11,14,17,20,23,26,29,32,35-undecaazanonatriacontane-1,39-dicarboxylic acid

ID: ALA4788675

PubChem CID: 162669540

Max Phase: Preclinical

Molecular Formula: C126H215N39O37

Molecular Weight: 2868.34

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCC[C@H](OC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=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)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(=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)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCCNC(C)=O)C(N)=O)[C@@H](C)O

Standard InChI: InChI=1S/C126H215N39O37/c1-14-16-40-92(120(198)162-91(64-167)119(197)165-101(71(11)168)123(201)160-89(57-74-60-142-76-32-20-19-31-75(74)76)118(196)161-90(63-166)108(186)143-58-68(8)103(181)151-83(39-30-55-141-126(136)137)113(191)155-80(35-22-25-50-128)112(190)154-79(34-21-24-49-127)111(189)150-77(102(131)180)33-18-17-27-52-138-72(12)169)202-98(179)62-146-107(185)84(42-46-95(173)174)152-104(182)69(9)59-144-121(199)100(67(7)15-2)164-116(194)86(41-45-93(130)171)153-105(183)70(10)147-109(187)82(38-29-54-140-125(134)135)159-122(200)99(66(5)6)163-115(193)81(36-23-26-51-129)156-114(192)87(44-48-97(177)178)158-110(188)78(37-28-53-139-124(132)133)149-94(172)61-145-106(184)85(43-47-96(175)176)157-117(195)88(56-65(3)4)148-73(13)170/h19-20,31-32,60,65-71,77-92,99-101,142,166-168H,14-18,21-30,33-59,61-64,127-129H2,1-13H3,(H2,130,171)(H2,131,180)(H,138,169)(H,143,186)(H,144,199)(H,145,184)(H,146,185)(H,147,187)(H,148,170)(H,149,172)(H,150,189)(H,151,181)(H,152,182)(H,153,183)(H,154,190)(H,155,191)(H,156,192)(H,157,195)(H,158,188)(H,159,200)(H,160,201)(H,161,196)(H,162,198)(H,163,193)(H,164,194)(H,165,197)(H,173,174)(H,175,176)(H,177,178)(H4,132,133,139)(H4,134,135,140)(H4,136,137,141)/t67-,68-,69-,70-,71+,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-/m0/s1

Standard InChI Key: NGTFVUQHMBUSEV-WQQKAAPFSA-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: 2868.34	Molecular Weight (Monoisotopic): 2866.6141	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