(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-3-hydroxy-butanoyl]amino]-3-carboxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-5-oxo-pentanoyl]amino]-4-sulfanyl-butanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methyl-pentanoyl]amino]propanoyl]amino]propanoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-pentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-guanidino-pentanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-5-oxo-pentanoyl]amino]-5-guanidino-pentanoyl]amino]-3-methyl-butanoyl]amino]hexanoyl]amino]-4-oxo-butanoyl]amino]hexanoic acid

ID: ALA5219662

PubChem CID: 168298339

Max Phase: Preclinical

Molecular Formula: C187H309N57O47S

Molecular Weight: 4139.95

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](CCS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C

Standard InChI: InChI=1S/C187H309N57O47S/c1-98(2)86-132(155(262)212-95-145(255)216-117(40-18-26-73-188)157(264)220-124(48-34-81-208-184(200)201)161(268)219-121(44-22-30-77-192)163(270)232-134(89-108-52-60-112(248)61-53-108)171(278)222-119(42-20-28-75-190)159(266)225-128(68-70-142(197)252)167(274)221-127(51-37-84-211-187(206)207)169(276)243-149(102(9)10)180(287)229-123(46-24-32-79-194)165(272)236-138(93-144(199)254)175(282)230-131(183(290)291)47-25-33-80-195)237-181(288)148(101(7)8)242-152(259)104(12)213-151(258)103(11)215-170(277)133(87-99(3)4)231-173(280)136(91-110-56-64-114(250)65-57-110)234-164(271)120(43-21-29-76-191)218-160(267)122(45-23-31-78-193)228-179(286)147(100(5)6)241-153(260)105(13)214-156(263)130(72-85-292)227-168(275)129(69-71-143(198)253)226-158(265)118(41-19-27-74-189)217-162(269)125(49-35-82-209-185(202)203)223-172(279)135(90-109-54-62-113(249)63-55-109)233-166(273)126(50-36-83-210-186(204)205)224-177(284)140(96-245)239-174(281)137(92-111-58-66-115(251)67-59-111)235-178(285)141(97-246)240-176(283)139(94-146(256)257)238-182(289)150(106(14)247)244-154(261)116(196)88-107-38-16-15-17-39-107/h15-17,38-39,52-67,98-106,116-141,147-150,245-251,292H,18-37,40-51,68-97,188-196H2,1-14H3,(H2,197,252)(H2,198,253)(H2,199,254)(H,212,262)(H,213,258)(H,214,263)(H,215,277)(H,216,255)(H,217,269)(H,218,267)(H,219,268)(H,220,264)(H,221,274)(H,222,278)(H,223,279)(H,224,284)(H,225,266)(H,226,265)(H,227,275)(H,228,286)(H,229,287)(H,230,282)(H,231,280)(H,232,270)(H,233,273)(H,234,271)(H,235,285)(H,236,272)(H,237,288)(H,238,289)(H,239,281)(H,240,283)(H,241,260)(H,242,259)(H,243,276)(H,244,261)(H,256,257)(H,290,291)(H4,200,201,208)(H4,202,203,209)(H4,204,205,210)(H4,206,207,211)/t103-,104-,105-,106+,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130+,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,147-,148-,149-,150-/m0/s1

Standard InChI Key: HXROOIDQCQSPGK-DLOSMSPMSA-N

Molfile:

 
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213214  1  0
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210216  1  0
216217  2  0
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219220  1  6
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260261  1  6
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290291  2  0
290292  1  0
M  END

Associated Targets(Human)

ADCYAP1R1 Tchem Pituitary adenylate cyclase-activating polypeptide type I receptor (345 Activities)

Discover Target: ADCYAP1R1

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

VIPR1 Tchem Vasoactive intestinal polypeptide receptor 1 (1904 Activities)

Discover Target: VIPR1

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

VIPR2 Tchem Vasoactive intestinal polypeptide receptor 2 (744 Activities)

Discover Target: VIPR2

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: 4139.95	Molecular Weight (Monoisotopic): 4137.3262	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)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source