(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38S,41S,44S,47S,53S,56S,59S,62S,65S,68S,71S,74S)-65-((1H-indol-3-yl)methyl)-74-amino-17-(2-amino-2-oxoethyl)-11,44,68-tris(3-amino-3-oxopropyl)-53-sec-butyl-5,56,71-tris(2-carboxyethyl)-23,26-bis(carboxymethyl)-2,35,38,59-tetrakis(3-guanidinopropyl)-8-(4-hydroxybenzyl)-20,41-diisobutyl-14,29,47,62-tetramethyl-32-(2-(methylthio)ethyl)-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58,61,64,67,70,73-tetracosaoxo-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72-tetracosaazaheptaheptacontane-1,77-dioic acid

ID: ALA2442251

PubChem CID: 73349611

Max Phase: Preclinical

Molecular Formula: C128H202N42O43S

Molecular Weight: 3049.34

Molecule Type: Protein

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](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI: InChI=1S/C128H202N42O43S/c1-12-60(6)100(170-115(203)79(35-42-97(183)184)159-107(195)71(21-15-44-142-125(134)135)152-102(190)62(8)150-116(204)85(52-66-56-146-70-20-14-13-19-68(66)70)167-114(202)76(32-38-91(132)174)158-110(198)77(33-40-95(179)180)155-105(193)69(129)29-39-94(177)178)123(211)147-57-93(176)148-61(7)101(189)153-74(30-36-89(130)172)112(200)164-82(49-58(2)3)118(206)157-73(23-17-46-144-127(138)139)108(196)156-72(22-16-45-143-126(136)137)109(197)161-80(43-48-214-11)106(194)149-64(10)104(192)163-87(54-98(185)186)121(209)169-88(55-99(187)188)122(210)165-83(50-59(4)5)119(207)168-86(53-92(133)175)117(205)151-63(9)103(191)154-75(31-37-90(131)173)113(201)166-84(51-65-25-27-67(171)28-26-65)120(208)160-78(34-41-96(181)182)111(199)162-81(124(212)213)24-18-47-145-128(140)141/h13-14,19-20,25-28,56,58-64,69,71-88,100,146,171H,12,15-18,21-24,29-55,57,129H2,1-11H3,(H2,130,172)(H2,131,173)(H2,132,174)(H2,133,175)(H,147,211)(H,148,176)(H,149,194)(H,150,204)(H,151,205)(H,152,190)(H,153,189)(H,154,191)(H,155,193)(H,156,196)(H,157,206)(H,158,198)(H,159,195)(H,160,208)(H,161,197)(H,162,199)(H,163,192)(H,164,200)(H,165,210)(H,166,201)(H,167,202)(H,168,207)(H,169,209)(H,170,203)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,212,213)(H4,134,135,142)(H4,136,137,143)(H4,138,139,144)(H4,140,141,145)/t60-,61-,62-,63-,64-,69-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,100-/m0/s1

Standard InChI Key: VKRGYZZRTOSZRW-ZOUZRHFXSA-N

Molfile:

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M  END

Associated Targets(Human)

SU-DHL10 (113 Activities)

Explore this target

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

SU-DHL-6 (338 Activities)

Explore this target

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

BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)

Discover Target: BCL2

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: Protein	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: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 3049.34	Molecular Weight (Monoisotopic): 3047.4632	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. Richard DJ, Lena R, Bannister T, Blake N, Pierceall WE, Carlson NE, Keller CE, Koenig M, He Y, Minond D, Mishra J, Cameron M, Spicer T, Hodder P, Cardone MH.. (2013) Hydroxyquinoline-derived compounds and analoguing of selective Mcl-1 inhibitors using a functional biomarker., 21 (21): [PMID:23993674] [10.1016/j.bmc.2013.08.017]
2. Denis C, Sopková-de Oliveira Santos J, Bureau R, Voisin-Chiret AS.. (2020) Hot-Spots of Mcl-1 Protein., 63 (3): [PMID:31580668] [10.1021/acs.jmedchem.9b00983]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source