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NA

main product photo

ID: ALA4540900

PubChem CID: 155550361

Max Phase: Preclinical

Molecular Formula: C173H266N50O54S6

Molecular Weight: 4102.73

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](C)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/C173H266N50O54S6/c1-14-85(8)137(220-155(259)106(58-82(2)3)197-131(238)70-188-144(248)107(59-91-32-17-15-18-33-91)205-159(263)115(73-225)198-128(235)66-178)170(274)210-112(65-134(242)243)157(261)219-135(83(4)5)168(272)204-101(40-25-29-55-176)148(252)216-122-81-283-282-79-121-164(268)203-104(48-51-125(180)232)149(253)208-110(63-126(181)233)154(258)209-111(64-127(182)234)158(262)223-152(256)103(47-50-124(179)231)195-118-76-278-280-80-123(217-150(254)105(49-52-133(240)241)202-160(264)117(75-227)213-161(265)116(74-226)212-142(246)87(10)192-153(257)108(206-165(122)269)60-92-34-19-16-20-35-92)166(270)207-109(62-94-67-186-97-37-22-21-36-96(94)97)156(260)221-139(90(13)229)171(275)193-88(11)143(247)214-120(78-281-279-77-119(194-98(140(118)244)42-31-57-185-173(183)184)162(266)211-113(172(276)277)61-93-43-45-95(230)46-44-93)163(267)201-100(39-24-28-54-175)147(251)200-102(41-26-30-56-177)151(255)218-136(84(6)7)169(273)222-138(89(12)228)167(271)190-71-132(239)199-114(72-224)145(249)189-68-129(236)191-86(9)141(245)187-69-130(237)196-99(146(250)215-121)38-23-27-53-174/h15-22,32-37,43-46,67,82-90,98-123,135-139,186,194-195,224-230H,14,23-31,38-42,47-66,68-81,174-178H2,1-13H3,(H2,179,231)(H2,180,232)(H2,181,233)(H2,182,234)(H,187,245)(H,188,248)(H,189,249)(H,190,271)(H,191,236)(H,192,257)(H,193,275)(H,196,237)(H,197,238)(H,198,235)(H,199,239)(H,200,251)(H,201,267)(H,202,264)(H,203,268)(H,204,272)(H,205,263)(H,206,269)(H,207,270)(H,208,253)(H,209,258)(H,210,274)(H,211,266)(H,212,246)(H,213,265)(H,214,247)(H,215,250)(H,216,252)(H,217,254)(H,218,255)(H,219,261)(H,220,259)(H,221,260)(H,222,273)(H,240,241)(H,242,243)(H,276,277)(H4,183,184,185)(H,223,256,262)/t85-,86-,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-,135-,136-,137-,138-,139-/m0/s1

Standard InChI Key:  IMIUTQAXRTWMGM-NDWCBRNNSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4540900

    ---

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: 4102.73Molecular Weight (Monoisotopic): 4099.7930AlogP: ┄#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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