(2S,12S,19S,22S)-22-((2S)-2-((1S,2S)-2-((2S)-2-((2S)-2-((3S,4R)-4-((3S,6S,13S,16S,19S,22S,26S,29S,32S,35S,38S,41S,48S,51S,54S)-1-((1S,2S)-2-((S)-2-acetamido-3-(1H-imidazol-5-yl)propanamido)cyclopentyl)-22-(2-amino-2-oxoethyl)-44-(3-amino-3-oxopropyl)-32,41-bis(4-aminobutyl)-13-benzyl-19-(2-carboxyethyl)-3-(carboxymethyl)-38-(3-guanidinopropyl)-26-(4-hydroxybenzyl)-16,29-bis((R)-1-hydroxyethyl)-35,48-diisobutyl-9-isopropyl-6,51,54-trimethyl-1,4,7,11,14,17,20,24,27,30,33,36,39,42,46,49,52-heptadecaoxo-2,5,8,12,15,18,21,25,28,31,34,37,40,43,47,50,53-heptadecaazapentapentacontanamido)pyrrolidine-3-carboxamido)-6-aminohexanamido)-3-(4-hydroxyphenyl)propanamido)cyclopentanecarboxamido)-4-amino-4-oxobutanamido)-12,16-bis(4-aminobutyl)-2-((R)-1-hydroxyethyl)-19-isobutyl-4,8,11,14,18,21-hexaoxo-3,7,10,13,17,20-hexaazatetracosane-1,24-dioic acid

ID: ALA4287451

PubChem CID: 145992481

Max Phase: Preclinical

Molecular Formula: C167H267N45O47

Molecular Weight: 3657.24

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)NC(CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NC(CCC(N)=O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCCN)CC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCCC(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C

Standard InChI: InChI=1S/C167H267N45O47/c1-84(2)64-116(154(246)185-88(9)142(234)184-89(10)144(236)209-126-81-178-80-106(126)147(239)197-111(39-22-27-60-171)152(244)207-121(69-97-46-51-103(218)52-47-97)158(250)195-107-41-29-35-104(107)145(237)203-123(75-129(175)221)160(252)208-125(78-138(232)233)161(253)206-117(65-85(3)4)156(248)188-98(34-19-24-57-168)72-131(223)191-109(37-20-25-58-169)148(240)182-82-135(227)180-63-56-130(222)210-141(93(14)215)166(258)259)192-132(224)73-99(48-54-127(173)219)189-149(241)110(38-21-26-59-170)198-151(243)113(43-31-62-181-167(176)177)199-157(249)118(66-86(5)6)205-153(245)112(40-23-28-61-172)200-164(256)139(91(12)213)211-163(255)120(68-96-44-49-102(217)50-45-96)193-133(225)74-100(71-128(174)220)190-150(242)114(53-55-136(228)229)201-165(257)140(92(13)214)212-162(254)119(67-95-32-17-16-18-33-95)194-134(226)76-115(87(7)8)202-143(235)90(11)186-155(247)124(77-137(230)231)204-146(238)105-36-30-42-108(105)196-159(251)122(187-94(15)216)70-101-79-179-83-183-101/h16-18,32-33,44-47,49-52,79,83-93,98-100,104-126,139-141,178,213-215,217-218H,19-31,34-43,48,53-78,80-82,168-172H2,1-15H3,(H2,173,219)(H2,174,220)(H2,175,221)(H,179,183)(H,180,227)(H,182,240)(H,184,234)(H,185,246)(H,186,247)(H,187,216)(H,188,248)(H,189,241)(H,190,242)(H,191,223)(H,192,224)(H,193,225)(H,194,226)(H,195,250)(H,196,251)(H,197,239)(H,198,243)(H,199,249)(H,200,256)(H,201,257)(H,202,235)(H,203,237)(H,204,238)(H,205,245)(H,206,253)(H,207,244)(H,208,252)(H,209,236)(H,210,222)(H,211,255)(H,212,254)(H,228,229)(H,230,231)(H,232,233)(H,258,259)(H4,176,177,181)/t88-,89-,90-,91+,92+,93+,98?,99?,100-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115?,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,139-,140-,141-/m0/s1

Standard InChI Key: NUEYLCDHEDXXEV-JHOWLAAKSA-N

Molfile:

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M  END

Associated Targets(Human)

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

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

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: 3657.24	Molecular Weight (Monoisotopic): 3654.9886	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: ┄

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source