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྾

NA

main product photo

ID: ALA4563569

PubChem CID: 155559472

Max Phase: Preclinical

Molecular Formula: C178H281N53O51S6

Molecular Weight: 4171.93

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](CCCCN)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](CCCCN)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@@H](C)O)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/C178H281N53O51S6/c1-13-91(8)142(228-161(265)113(65-88(2)3)205-138(247)76-196-149(253)114(66-96-35-16-14-17-36-96)214-164(268)121(79-233)206-135(244)72-185)175(279)213-109(46-27-33-63-184)157(261)226-140(89(4)5)173(277)212-107(44-25-31-61-182)154(258)225-128-87-288-287-85-127-169(273)211-112(54-57-132(188)241)155(259)217-117(70-133(189)242)160(264)218-118(71-134(190)243)163(267)231-158(262)111(53-56-131(187)240)202-124-82-283-285-86-129(224-153(257)106(43-24-30-60-181)209-165(269)123(81-235)221-166(270)122(80-234)220-146(250)92(9)199-159(263)115(215-170(128)274)67-97-37-18-15-19-38-97)171(275)216-116(69-99-73-194-102-40-21-20-39-101(99)102)162(266)229-144(95(12)237)176(280)200-93(10)147(251)222-126(84-286-284-83-125(201-103(145(124)249)47-34-64-193-178(191)192)167(271)219-119(177(281)282)68-98-48-50-100(238)51-49-98)168(272)210-105(42-23-29-59-180)152(256)208-108(45-26-32-62-183)156(260)227-141(90(6)7)174(278)230-143(94(11)236)172(276)198-77-139(248)207-120(78-232)150(254)197-75-137(246)204-110(52-55-130(186)239)148(252)195-74-136(245)203-104(151(255)223-127)41-22-28-58-179/h14-21,35-40,48-51,73,88-95,103-129,140-144,194,201-202,232-238H,13,22-34,41-47,52-72,74-87,179-185H2,1-12H3,(H2,186,239)(H2,187,240)(H2,188,241)(H2,189,242)(H2,190,243)(H,195,252)(H,196,253)(H,197,254)(H,198,276)(H,199,263)(H,200,280)(H,203,245)(H,204,246)(H,205,247)(H,206,244)(H,207,248)(H,208,256)(H,209,269)(H,210,272)(H,211,273)(H,212,277)(H,213,279)(H,214,268)(H,215,274)(H,216,275)(H,217,259)(H,218,264)(H,219,271)(H,220,250)(H,221,270)(H,222,251)(H,223,255)(H,224,257)(H,225,258)(H,226,261)(H,227,260)(H,228,265)(H,229,266)(H,230,278)(H,281,282)(H4,191,192,193)(H,231,262,267)/t91-,92-,93-,94+,95+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,140-,141-,142-,143-,144-/m0/s1

Standard InChI Key:  IMINBCOGKGUJER-OWRFSBPHSA-N

Molfile:  

 
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145272  1  0
 50285  1  0
285286  1  0
286287  1  0
107288  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4563569

    ---

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: 4171.93Molecular Weight (Monoisotopic): 4168.9348AlogP: ┄#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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