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NA

main product photo

ID: ALA4524166

PubChem CID: 155520138

Max Phase: Preclinical

Molecular Formula: C176H271N51O54S6

Molecular Weight: 4157.81

Molecule Type: Unknown

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](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)O)N[C@@H](CCCNC(=N)N)C(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc4ccccc4)NC1=O)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N3)N[C@@H](CCC(N)=O)C(=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC2=O)C(C)C

Standard InChI:  InChI=1S/C176H271N51O54S6/c1-14-88(10)141(225-158(263)108(60-84(2)3)201-134(242)72-192-147(252)109(61-92-32-17-15-18-33-92)209-162(267)117(75-229)202-131(239)68-181)174(279)214-114(67-137(246)247)160(265)224-139(86(6)7)172(277)208-102(40-25-29-57-179)151(256)220-124-83-287-286-81-123-167(272)207-106(49-53-128(184)236)152(257)212-112(65-129(185)237)157(262)213-113(66-130(186)238)161(266)227-155(260)105(48-52-127(183)235)198-120-78-282-284-82-125(221-153(258)107(50-54-136(244)245)206-163(268)119(77-231)217-164(269)118(76-230)216-144(249)89(11)195-156(261)110(210-168(124)273)62-93-34-19-16-20-35-93)169(274)211-111(64-95-69-190-98-37-22-21-36-97(95)98)159(264)223-138(85(4)5)171(276)196-90(12)145(250)218-122(80-285-283-79-121(197-99(143(120)248)42-31-59-189-176(187)188)165(270)215-115(175(280)281)63-94-43-45-96(233)46-44-94)166(271)205-101(39-24-28-56-178)150(255)204-103(41-26-30-58-180)154(259)222-140(87(8)9)173(278)226-142(91(13)232)170(275)194-73-135(243)203-116(74-228)148(253)193-71-133(241)200-104(47-51-126(182)234)146(251)191-70-132(240)199-100(149(254)219-123)38-23-27-55-177/h15-22,32-37,43-46,69,84-91,99-125,138-142,190,197-198,228-233H,14,23-31,38-42,47-68,70-83,177-181H2,1-13H3,(H2,182,234)(H2,183,235)(H2,184,236)(H2,185,237)(H2,186,238)(H,191,251)(H,192,252)(H,193,253)(H,194,275)(H,195,261)(H,196,276)(H,199,240)(H,200,241)(H,201,242)(H,202,239)(H,203,243)(H,204,255)(H,205,271)(H,206,268)(H,207,272)(H,208,277)(H,209,267)(H,210,273)(H,211,274)(H,212,257)(H,213,262)(H,214,279)(H,215,270)(H,216,249)(H,217,269)(H,218,250)(H,219,254)(H,220,256)(H,221,258)(H,222,259)(H,223,264)(H,224,265)(H,225,263)(H,226,278)(H,244,245)(H,246,247)(H,280,281)(H4,187,188,189)(H,227,260,266)/t88-,89-,90-,91+,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,138-,139-,140-,141-,142-/m0/s1

Standard InChI Key:  YCWGRVMXRBQGRU-RKADLYIISA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4524166

    ---

Associated Targets(Human)

KCNMA1 Tclin KCNMA1/KCNMB4 (8 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNMB4 Tbio Calcium-activated potassium channel subunit beta-4 (11 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 4157.81Molecular Weight (Monoisotopic): 4154.8352AlogP: ┄#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. Liu X, Tao J, Zhang S, Lan W, Wang C, Ji Y, Cao C..  (2020)  Selective Blockade of Neuronal BK (α + β4) Channels Preventing Epileptic Seizure.,  63  (1): [PMID:31838846] [10.1021/acs.jmedchem.9b01241]

Source

Source(1):

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