(3S,6S,9S,12S,15S,18S,21S,24S)-24-(((4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43R)-25-((1H-imidazol-5-yl)methyl)-4-(((5S,8S,11S,14S,17S,20S,23S,26S,29S,32S)-26-((1H-indol-3-yl)methyl)-36-amino-11-(3-amino-3-oxopropyl)-8,14,17,20,29-pentakis(4-aminobutyl)-23-(2-carboxyethyl)-32-methyl-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-2-thia-7,10,13,16,19,22,25,28,31,34-decaazahexatriacontan-5-yl)carbamoyl)-34-(3-amino-3-oxopropyl)-10-(4-aminobutyl)-13-benzyl-37-(3-guanidinopropyl)-28-(4-hydroxybenzyl)-19,22-bis(hydroxymethyl)-16-isopropyl-7,31,40-trimethyl-6,9,12,15,18,21,24,27,30,33,36,39,42-tridecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaazacyclotetratetracontan-43-yl)carbamoyl)-1-((4S,7S,10S,13S)-17-amino-13-(carboxymethyl)-7-((R)-1-hydroxyethyl)-10-methyl-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacyclooctadecan-4-yl)-3-(3-amino-3-oxopropyl)-12-(4-aminobutyl)-6-benzyl-18-((S)-sec-butyl)-21-(carboxymethyl)-9-(3-guanidinopropyl)-15-methyl-1,4,7,10,13,16,19,22-octaoxo-2,5,8,11,14,17,20,23-octaazahexacosan-26-oic acid

ID: ALA5219076

PubChem CID: 168298818

Max Phase: Preclinical

Molecular Formula: C189H298N58O53S5

Molecular Weight: 4391.15

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](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[C@H](N)CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC1=O

Standard InChI: InChI=1S/C189H298N58O53S5/c1-13-96(4)150(246-156(269)101(9)215-159(272)113(44-22-29-66-190)220-167(280)121(52-37-74-208-189(204)205)227-173(286)128(76-104-38-16-14-17-39-104)234-169(282)124(59-63-142(200)254)231-184(297)139-93-303-302-90-108(197)80-144(256)218-132(82-146(259)260)172(285)216-102(10)157(270)247-151(103(11)250)187(300)244-139)186(299)239-134(84-148(263)264)178(291)237-133(83-147(261)262)179(292)243-137-91-304-305-92-138(183(296)232-126(65-75-301-12)171(284)224-119(50-28-35-72-196)164(277)229-123(58-62-141(199)253)168(281)223-117(48-26-33-70-194)163(276)221-116(47-25-32-69-193)162(275)222-118(49-27-34-71-195)165(278)230-125(60-64-145(257)258)170(283)235-130(79-107-85-209-112-43-21-20-42-111(107)112)176(289)226-114(45-23-30-67-191)158(271)212-97(5)152(265)210-87-143(201)255)242-155(268)100(8)213-160(273)115(46-24-31-68-192)225-174(287)129(77-105-40-18-15-19-41-105)238-185(298)149(95(2)3)245-181(294)136(89-249)241-180(293)135(88-248)240-177(290)131(81-109-86-206-94-211-109)236-175(288)127(78-106-53-55-110(251)56-54-106)233-154(267)99(7)214-161(274)122(57-61-140(198)252)228-166(279)120(51-36-73-207-188(202)203)219-153(266)98(6)217-182(137)295/h14-21,38-43,53-56,85-86,94-103,108,113-139,149-151,209,248-251H,13,22-37,44-52,57-84,87-93,190-197H2,1-12H3,(H2,198,252)(H2,199,253)(H2,200,254)(H2,201,255)(H,206,211)(H,210,265)(H,212,271)(H,213,273)(H,214,274)(H,215,272)(H,216,285)(H,217,295)(H,218,256)(H,219,266)(H,220,280)(H,221,276)(H,222,275)(H,223,281)(H,224,284)(H,225,287)(H,226,289)(H,227,286)(H,228,279)(H,229,277)(H,230,278)(H,231,297)(H,232,296)(H,233,267)(H,234,282)(H,235,283)(H,236,288)(H,237,291)(H,238,298)(H,239,299)(H,240,290)(H,241,293)(H,242,268)(H,243,292)(H,244,300)(H,245,294)(H,246,269)(H,247,270)(H,257,258)(H,259,260)(H,261,262)(H,263,264)(H4,202,203,207)(H4,204,205,208)/t96-,97-,98-,99-,100-,101-,102-,103+,108+,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,149-,150-,151-/m0/s1

Standard InChI Key: BTNOBIYMFGIBSI-WFACNXBBSA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Adcyap1r1 Pituitary adenylate cyclase-activating polypeptide type I receptor (3 Activities)

Discover Target: Adcyap1r1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 4391.15	Molecular Weight (Monoisotopic): 4388.1010	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. Hu E, Hong FT, Aral J, Long J, Piper DE, Poppe L, Andrews KL, Hager T, Davis C, Li H, Wong P, Gavva N, Shi L, Zhu DXD, Lehto SG, Xu C, Miranda LP.. (2021) Discovery of Selective Pituitary Adenylate Cyclase 1 Receptor (PAC1R) Antagonist Peptides Potent in a Maxadilan/PACAP38-Induced Increase in Blood Flow Pharmacodynamic Model., 64 (6.0): [PMID:33715378] [10.1021/acs.jmedchem.0c01396]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source