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NA

main product photo

ID: ALA4450641

PubChem CID: 155521003

Max Phase: Preclinical

Molecular Formula: C172H257N47O59S6

Molecular Weight: 4119.62

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](CCC(=O)O)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](CC(=O)O)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/C172H257N47O59S6/c1-13-82(8)137(216-155(260)103(54-79(2)3)193-129(235)67-184-144(249)104(55-87-28-16-14-17-29-87)201-159(264)112(70-221)194-126(232)63-176)170(275)206-109(62-134(243)244)157(262)215-135(80(4)5)168(273)200-95(35-23-26-52-174)147(252)211-119-78-284-283-76-118-164(269)199-100(43-48-123(179)229)149(254)204-107(59-124(180)230)154(259)205-108(60-125(181)231)158(263)219-152(257)98(42-47-122(178)228)189-115-73-279-281-77-120(213-150(255)101(45-50-132(239)240)198-160(265)114(72-223)209-161(266)113(71-222)208-141(246)83(9)187-153(258)105(202-165(119)270)56-88-30-18-15-19-31-88)166(271)203-106(58-90-64-182-93-33-21-20-32-92(90)93)156(261)217-139(86(12)225)171(276)188-84(10)142(247)210-117(75-282-280-74-116(190-102(140(115)245)61-133(241)242)162(267)207-110(172(277)278)57-89-37-39-91(226)40-38-89)163(268)197-94(34-22-25-51-173)146(251)196-96(36-24-27-53-175)151(256)214-136(81(6)7)169(274)218-138(85(11)224)167(272)186-68-130(236)195-111(69-220)145(250)185-66-127(233)191-97(41-46-121(177)227)143(248)183-65-128(234)192-99(148(253)212-118)44-49-131(237)238/h14-21,28-33,37-40,64,79-86,94-120,135-139,182,189-190,220-226H,13,22-27,34-36,41-63,65-78,173-176H2,1-12H3,(H2,177,227)(H2,178,228)(H2,179,229)(H2,180,230)(H2,181,231)(H,183,248)(H,184,249)(H,185,250)(H,186,272)(H,187,258)(H,188,276)(H,191,233)(H,192,234)(H,193,235)(H,194,232)(H,195,236)(H,196,251)(H,197,268)(H,198,265)(H,199,269)(H,200,273)(H,201,264)(H,202,270)(H,203,271)(H,204,254)(H,205,259)(H,206,275)(H,207,267)(H,208,246)(H,209,266)(H,210,247)(H,211,252)(H,212,253)(H,213,255)(H,214,256)(H,215,262)(H,216,260)(H,217,261)(H,218,274)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,277,278)(H,219,257,263)/t82-,83-,84-,85+,86+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,135-,136-,137-,138-,139-/m0/s1

Standard InChI Key:  CEZQETKNQWBVEE-HWXJGHRNSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4450641

    ---

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: 4119.62Molecular Weight (Monoisotopic): 4116.6879AlogP: ┄#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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