(4S,7S,10S,13S,16S,19S,22S,25S,32S)-25-((6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S)-27-((1H-imidazol-5-yl)methyl)-1-amino-18-(2-amino-2-oxoethyl)-12,21-di-sec-butyl-6-((S)-2-((S)-1-((S)-1-carboxy-2-(4-hydroxyphenyl)ethylamino)-5-guanidino-1-oxopentan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-30-(3-guanidinopropyl)-24-(4-hydroxybenzyl)-9-((R)-1-hydroxyethyl)-1-imino-15,33-diisobutyl-8,11,14,17,20,23,26,29,32,35-decaoxo-2,7,10,13,16,19,22,25,28,31,34-undecaazaheptatriacontan-36-ylcarbamoyl)-4-((S)-2-((S)-1-((6S,9S,12S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-6-amino-2-((S)-2-((S)-1-((S)-2-amino-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carboxamido)-3-hydroxypropanamido)hexanoyl)pyrrolidine-2-carboxamido)-3-carboxypropanamido)-3-phenylpropanoyl)pyrrolidin-2-yl)-6-(2-carboxyethyl)-9-(carboxymethyl)-12-methyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecane)pyrrolidine-2-carboxamido)propanamido)-7-(carboxymethyl)-32-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)-16-(3-guanidinopropyl)-19,22-bis(4-hydroxybenzyl)-10-isobutyl-13-methyl-5,8,11,14,17,20,23,31-octaoxo-6,9,12,15,18,21,24,30-octaazapentatriacontane-1,35-dioic acid

ID: ALA5270985

Max Phase: Preclinical

Molecular Formula: C218H315N61O59

Molecular Weight: 4734.29

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](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC

Standard InChI: InChI=1S/C218H315N61O59/c1-17-112(9)171(205(329)265-151(99-163(221)287)194(318)257-146(91-111(7)8)197(321)270-172(113(10)18-2)206(330)271-173(118(15)281)207(331)254-143(42-29-83-237-217(229)230)211(335)278-87-33-46-161(278)202(326)252-138(41-28-82-236-216(227)228)185(309)267-156(213(337)338)97-124-56-70-133(286)71-57-124)269-198(322)149(95-123-54-68-132(285)69-55-123)260-193(317)150(98-126-103-232-108-240-126)261-184(308)137(40-27-81-235-215(225)226)251-190(314)145(90-110(5)6)255-179(303)115(12)241-182(306)135(37-23-25-79-233-181(305)139(72-75-165(289)290)249-180(304)125-58-60-128(61-59-125)274(16)106-127-104-238-176-174(245-127)175(222)272-218(231)273-176)250-191(315)147(93-121-50-64-130(283)65-51-121)259-192(316)148(94-122-52-66-131(284)67-53-122)258-183(307)136(39-26-80-234-214(223)224)247-177(301)114(11)242-188(312)144(89-109(3)4)256-195(319)153(101-169(297)298)263-187(311)141(74-77-167(293)294)248-178(302)116(13)243-201(325)159-44-31-84-275(159)208(332)117(14)244-189(313)152(100-168(295)296)262-186(310)140(73-76-166(291)292)246-164(288)105-239-200(324)158-43-30-86-277(158)212(336)155(96-119-35-20-19-21-36-119)266-196(320)154(102-170(299)300)264-203(327)162-47-34-88-279(162)210(334)142(38-22-24-78-219)253-199(323)157(107-280)268-204(328)160-45-32-85-276(160)209(333)134(220)92-120-48-62-129(282)63-49-120/h19-21,35-36,48-71,103-104,108-118,134-162,171-173,280-286H,17-18,22-34,37-47,72-102,105-107,219-220H2,1-16H3,(H2,221,287)(H,232,240)(H,233,305)(H,239,324)(H,241,306)(H,242,312)(H,243,325)(H,244,313)(H,246,288)(H,247,301)(H,248,302)(H,249,304)(H,250,315)(H,251,314)(H,252,326)(H,253,323)(H,254,331)(H,255,303)(H,256,319)(H,257,318)(H,258,307)(H,259,316)(H,260,317)(H,261,308)(H,262,310)(H,263,311)(H,264,327)(H,265,329)(H,266,320)(H,267,309)(H,268,328)(H,269,322)(H,270,321)(H,271,330)(H,289,290)(H,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,337,338)(H4,223,224,234)(H4,225,226,235)(H4,227,228,236)(H4,229,230,237)(H4,222,231,238,272,273)/t112-,113-,114-,115-,116-,117-,118+,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,171-,172-,173-/m0/s1

Standard InChI Key: CKBSFTZJAYRRQQ-USSPWNEHSA-N

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M  END

Associated Targets(Human)

NPY1R Tchem Neuropeptide Y receptor type 1 (5019 Activities)

Discover Target: NPY1R

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

NPY2R Tchem Neuropeptide Y receptor type 2 (3731 Activities)

Discover Target: NPY2R

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

MDA-MB-468 (9477 Activities)

Explore this target

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

MDA-MB-231 (73002 Activities)

Explore this target

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

T47D (39041 Activities)

Explore this target

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

HEK293 (82097 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:	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: 4734.29	Molecular Weight (Monoisotopic): 4731.3524	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