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NA

main product photo

ID: ALA4781389

PubChem CID: 162664973

Max Phase: Preclinical

Molecular Formula: C212H324N62O57S4

Molecular Weight: 4781.57

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]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC[C@H](NC(C)=O)C(N)=O)C(C)C)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC1=O

Standard InChI:  InChI=1S/C212H324N62O57S4/c1-20-109(12)167-200(321)253-137(61-43-77-231-212(225)226)186(307)269-166(108(10)11)199(320)272-169(111(14)22-3)201(322)259-144(82-118-47-27-24-28-48-118)191(312)273-170(115(18)280)203(324)266-155(178(299)236-90-158(283)235-91-160(285)246-148(95-275)192(313)249-135(59-41-75-229-210(221)222)183(304)260-146(205(326)327)85-121-88-233-129-53-33-30-50-125(121)129)103-333-332-101-127(215)174(295)247-133(55-35-37-71-213)181(302)257-145(84-120-87-232-128-52-32-29-49-124(120)128)176(297)237-92-159(284)240-112(15)173(294)261-149(96-276)193(314)248-134(56-36-38-72-214)184(305)262-150(97-277)194(315)251-139(68-70-164(290)291)187(308)270-168(110(13)21-2)202(323)264-152(99-279)196(317)263-151(98-278)195(316)255-141(80-106(6)7)189(310)267-156(206(328)329)104-335-334-102-154(177(298)239-93-161(286)245-132(58-40-74-228-209(219)220)180(301)250-138(67-69-163(288)289)185(306)256-143(190(311)271-167)81-117-45-25-23-26-46-117)265-188(309)140(79-105(4)5)254-182(303)136(60-42-76-230-211(223)224)252-198(319)165(107(8)9)268-162(287)94-238-175(296)142(83-119-63-65-123(282)66-64-119)258-197(318)157-62-44-78-274(157)204(325)114(17)242-172(293)113(16)241-179(300)131(57-39-73-227-208(217)218)244-147(86-122-89-234-130-54-34-31-51-126(122)130)207(330)331-100-153(171(216)292)243-116(19)281/h23-34,45-54,63-66,87-89,105-115,127,131-157,165-170,232-234,244,275-280,282H,20-22,35-44,55-62,67-86,90-104,213-215H2,1-19H3,(H2,216,292)(H,235,283)(H,236,299)(H,237,297)(H,238,296)(H,239,298)(H,240,284)(H,241,300)(H,242,293)(H,243,281)(H,245,286)(H,246,285)(H,247,295)(H,248,314)(H,249,313)(H,250,301)(H,251,315)(H,252,319)(H,253,321)(H,254,303)(H,255,316)(H,256,306)(H,257,302)(H,258,318)(H,259,322)(H,260,304)(H,261,294)(H,262,305)(H,263,317)(H,264,323)(H,265,309)(H,266,324)(H,267,310)(H,268,287)(H,269,307)(H,270,308)(H,271,311)(H,272,320)(H,273,312)(H,288,289)(H,290,291)(H,326,327)(H,328,329)(H4,217,218,227)(H4,219,220,228)(H4,221,222,229)(H4,223,224,230)(H4,225,226,231)/t109-,110-,111-,112-,113-,114-,115+,127-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,165-,166-,167-,168-,169-,170-/m0/s1

Standard InChI Key:  RLRBKXSHDZIDBI-YWPNGJGISA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4781389

    ---

Associated Targets(Human)

RXFP3 Tchem Relaxin-3 receptor 1 (234 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RXFP4 Tchem Relaxin-3 receptor 2 (124 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 4781.57Molecular Weight (Monoisotopic): 4778.3243AlogP: ┄#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. Praveen P,Tailhades J,Rosengren KJ,Liu M,Wade JD,Bathgate RAD,Hossain MA.  (2020)  Effects of C-Terminal B-Chain Modifications in a Relaxin 3 Agonist Analogue.,  11  (11): [PMID:33214850] [10.1021/acsmedchemlett.0c00456]

Source

Source(1):

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