(3S,6S,9S,12S,18S)-18-((S)-2-((S)-2-amino-3-(1H-imidazol-5-yl)propanamido)-3-hydroxypropanamido)-3-((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,50S,53S,56S)-23-(3-amino-3-oxopropyl)-20,35,38-tris(4-aminobutyl)-56-carbamoyl-11,17-bis(3-guanidinopropyl)-1-hydroxy-5,14,41-tris(4-hydroxybenzyl)-8-(hydroxymethyl)-44-isobutyl-32,53-diisopropyl-29,47,50,58-tetramethyl-26-(2-(methylthio)ethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-octadecaoxo-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecaazanonapentacontan-2-ylcarbamoyl)-12-sec-butyl-9-(4-((4-fluorophenyl)ethynyl)benzyl)-6-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-4,7,10,13,16-pentaazaicosane-1,20-dioic acid

ID: ALA3736134

PubChem CID: 127035881

Max Phase: Preclinical

Molecular Formula: C150H227FN40O39S

Molecular Weight: 3265.77

Molecule Type: Small molecule

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)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C#Cc2ccc(F)cc2)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(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(N)=O)C(C)C)C(C)C)[C@@H](C)O

Standard InChI: InChI=1S/C150H227FN40O39S/c1-16-80(10)121(188-116(200)71-165-128(210)110(68-117(201)202)182-143(225)112(72-192)185-127(209)96(155)67-92-70-162-75-166-92)147(229)183-109(63-87-34-32-85(33-35-87)30-31-86-36-44-91(151)45-37-86)141(223)191-122(84(14)195)148(230)184-111(69-118(203)204)140(222)187-114(74-194)144(226)181-108(66-90-42-50-95(198)51-43-90)139(221)186-113(73-193)142(224)173-101(29-24-59-164-150(160)161)134(216)179-106(64-88-38-46-93(196)47-39-88)137(219)172-100(28-23-58-163-149(158)159)132(214)170-97(25-17-20-55-152)130(212)174-102(52-53-115(156)199)135(217)175-103(54-60-231-15)129(211)168-83(13)126(208)189-119(78(6)7)145(227)176-99(27-19-22-57-154)131(213)171-98(26-18-21-56-153)133(215)180-107(65-89-40-48-94(197)49-41-89)138(220)178-105(62-77(4)5)136(218)169-81(11)124(206)167-82(12)125(207)190-120(79(8)9)146(228)177-104(123(157)205)61-76(2)3/h32-51,70,75-84,96-114,119-122,192-198H,16-29,52-69,71-74,152-155H2,1-15H3,(H2,156,199)(H2,157,205)(H,162,166)(H,165,210)(H,167,206)(H,168,211)(H,169,218)(H,170,214)(H,171,213)(H,172,219)(H,173,224)(H,174,212)(H,175,217)(H,176,227)(H,177,228)(H,178,220)(H,179,216)(H,180,215)(H,181,226)(H,182,225)(H,183,229)(H,184,230)(H,185,209)(H,186,221)(H,187,222)(H,188,200)(H,189,208)(H,190,207)(H,191,223)(H,201,202)(H,203,204)(H4,158,159,163)(H4,160,161,164)/t80-,81-,82-,83-,84+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,119-,120-,121-,122-/m0/s1

Standard InChI Key: PKTPZIVUKIRQDY-XDIGKSNJSA-N

Molfile:

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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

SH-SY5Y (11521 Activities)

Explore this target

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: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3265.77	Molecular Weight (Monoisotopic): 3263.6714	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. Doan ND, Poujol de Molliens M, Létourneau M, Fournier A, Chatenet D.. (2015) Optimization of on-resin palladium-catalyzed Sonogashira cross-coupling reaction for peptides and its use in a structure-activity relationship study of a class B GPCR ligand., 104 [PMID:26448038] [10.1016/j.ejmech.2015.09.017]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source