(4S,7S,13S,16S,19S,22S,25S,28S,31S)-4-((5S,8S,11S,14S,17S,20S,23S,26S,29S,35S,38S,41S,45S,48S,51S,54S,57S,60S)-20-((1H-indol-3-yl)methyl)-1-amino-48-(3-amino-3-oxopropyl)-8,14-bis(4-aminobutyl)-38,45-di-sec-butyl-5-carbamoyl-11,54-bis(3-guanidinopropyl)-23-((R)-1-hydroxyethyl)-17,26,35-tris(hydroxymethyl)-57-isopropyl-41,51,62-trimethyl-29-(2-(methylthio)ethyl)-7,10,13,16,19,22,25,28,31,34,37,40,44,47,50,53,56,59-octadecaoxo-6,9,12,15,18,21,24,27,30,33,36,39,43,46,49,52,55,58-octadecaazatrihexacontan-60-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: ALA4757578

PubChem CID: 162656358

Max Phase: Preclinical

Molecular Formula: C147H255N45O42S

Molecular Weight: 3357.00

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](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC

Standard InChI: InChI=1S/C147H255N45O42S/c1-20-77(12)114(139(229)164-65-80(15)119(209)189-115(78(13)21-2)143(233)186-103(70-194)122(212)166-68-108(201)170-98(53-61-235-19)131(221)184-105(72-196)138(228)192-117(82(17)197)144(234)182-101(64-84-66-163-86-37-24-23-36-85(84)86)135(225)185-104(71-195)137(227)175-90(40-27-31-56-150)126(216)174-93(44-35-60-162-147(158)159)127(217)173-89(39-26-30-55-149)125(215)171-87(118(153)208)38-25-29-54-148)190-133(223)95(45-49-106(152)199)172-120(210)81(16)167-123(213)92(43-34-59-161-146(156)157)178-140(230)112(75(8)9)188-136(226)100(63-74(6)7)181-130(220)96(47-51-110(204)205)176-124(214)88(42-33-58-160-145(154)155)169-107(200)67-165-121(211)102(69-193)183-134(224)99(62-73(4)5)180-128(218)91(41-28-32-57-151)179-142(232)116(79(14)22-3)191-141(231)113(76(10)11)187-132(222)97(48-52-111(206)207)177-129(219)94(168-83(18)198)46-50-109(202)203/h23-24,36-37,66,73-82,87-105,112-117,163,193-197H,20-22,25-35,38-65,67-72,148-151H2,1-19H3,(H2,152,199)(H2,153,208)(H,164,229)(H,165,211)(H,166,212)(H,167,213)(H,168,198)(H,169,200)(H,170,201)(H,171,215)(H,172,210)(H,173,217)(H,174,216)(H,175,227)(H,176,214)(H,177,219)(H,178,230)(H,179,232)(H,180,218)(H,181,220)(H,182,234)(H,183,224)(H,184,221)(H,185,225)(H,186,233)(H,187,222)(H,188,226)(H,189,209)(H,190,223)(H,191,231)(H,192,228)(H,202,203)(H,204,205)(H,206,207)(H4,154,155,160)(H4,156,157,161)(H4,158,159,162)/t77-,78-,79-,80-,81-,82+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,112-,113-,114-,115-,116-,117-/m0/s1

Standard InChI Key: AMHGKXPFUYZLEX-ANUZSTDNSA-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: 3357.00	Molecular Weight (Monoisotopic): 3354.8922	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