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NA

main product photo

ID: ALA4516172

PubChem CID: 155540200

Max Phase: Preclinical

Molecular Formula: C175H269N51O55S6

Molecular Weight: 4159.78

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@@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/C175H269N51O55S6/c1-13-86(8)139(223-157(263)107(59-83(2)3)200-133(242)71-191-146(252)108(60-91-31-16-14-17-32-91)208-161(267)116(74-228)201-130(239)67-180)172(278)213-113(66-136(246)247)159(265)222-137(84(4)5)170(276)207-101(39-24-28-56-178)150(256)219-123-82-287-286-80-122-166(272)206-105(48-52-127(183)236)151(257)211-111(64-128(184)237)156(262)212-112(65-129(185)238)160(266)226-154(260)104(47-51-126(182)235)197-119-77-282-284-81-124(220-152(258)106(49-53-135(244)245)205-162(268)118(76-230)216-163(269)117(75-229)215-143(249)87(9)194-155(261)109(209-167(123)273)61-92-33-18-15-19-34-92)168(274)210-110(63-94-68-189-97-36-21-20-35-96(94)97)158(264)224-141(90(12)232)173(279)195-88(10)144(250)217-121(79-285-283-78-120(196-98(142(119)248)41-30-58-188-175(186)187)164(270)214-114(174(280)281)62-93-42-44-95(233)45-43-93)165(271)204-100(38-23-27-55-177)149(255)203-102(40-25-29-57-179)153(259)221-138(85(6)7)171(277)225-140(89(11)231)169(275)193-72-134(243)202-115(73-227)147(253)192-70-132(241)199-103(46-50-125(181)234)145(251)190-69-131(240)198-99(148(254)218-122)37-22-26-54-176/h14-21,31-36,42-45,68,83-90,98-124,137-141,189,196-197,227-233H,13,22-30,37-41,46-67,69-82,176-180H2,1-12H3,(H2,181,234)(H2,182,235)(H2,183,236)(H2,184,237)(H2,185,238)(H,190,251)(H,191,252)(H,192,253)(H,193,275)(H,194,261)(H,195,279)(H,198,240)(H,199,241)(H,200,242)(H,201,239)(H,202,243)(H,203,255)(H,204,271)(H,205,268)(H,206,272)(H,207,276)(H,208,267)(H,209,273)(H,210,274)(H,211,257)(H,212,262)(H,213,278)(H,214,270)(H,215,249)(H,216,269)(H,217,250)(H,218,254)(H,219,256)(H,220,258)(H,221,259)(H,222,265)(H,223,263)(H,224,264)(H,225,277)(H,244,245)(H,246,247)(H,280,281)(H4,186,187,188)(H,226,260,266)/t86-,87-,88-,89+,90+,98-,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-,137-,138-,139-,140-,141-/m0/s1

Standard InChI Key:  JKOALQGXLQLZSJ-DKBURXAGSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4516172

    ---

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Kcnma1 KCNMA1/KCNMB4 (13 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: 4159.78Molecular Weight (Monoisotopic): 4156.8144AlogP: ┄#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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