NA

ID: ALA4526970

PubChem CID: 155544575

Max Phase: Preclinical

Molecular Formula: C174H264N50O57S6

Molecular Weight: 4160.72

Molecule Type: Unknown

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](CCC(=O)O)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/C174H264N50O57S6/c1-13-84(8)138(221-156(263)105(57-81(2)3)198-131(240)69-189-145(252)106(58-89-29-16-14-17-30-89)206-160(267)114(72-226)199-128(237)65-178)171(278)211-111(64-135(246)247)158(265)220-136(82(4)5)169(276)205-99(37-24-27-55-177)149(256)217-121-80-287-286-78-120-165(272)204-102(45-50-125(181)234)150(257)209-109(62-126(182)235)155(262)210-110(63-127(183)236)159(266)224-153(260)101(44-49-124(180)233)195-117-75-282-284-79-122(218-151(258)103(46-51-133(242)243)203-161(268)116(74-228)214-162(269)115(73-227)213-142(249)85(9)192-154(261)107(207-166(121)273)59-90-31-18-15-19-32-90)167(274)208-108(61-92-66-187-95-34-21-20-33-94(92)95)157(264)222-140(88(12)230)172(279)193-86(10)143(250)215-119(77-285-283-76-118(194-96(141(117)248)38-28-56-186-174(184)185)163(270)212-112(173(280)281)60-91-39-41-93(231)42-40-91)164(271)201-98(36-23-26-54-176)148(255)202-104(47-52-134(244)245)152(259)219-137(83(6)7)170(277)223-139(87(11)229)168(275)191-70-132(241)200-113(71-225)146(253)190-68-130(239)197-100(43-48-123(179)232)144(251)188-67-129(238)196-97(147(254)216-120)35-22-25-53-175/h14-21,29-34,39-42,66,81-88,96-122,136-140,187,194-195,225-231H,13,22-28,35-38,43-65,67-80,175-178H2,1-12H3,(H2,179,232)(H2,180,233)(H2,181,234)(H2,182,235)(H2,183,236)(H,188,251)(H,189,252)(H,190,253)(H,191,275)(H,192,261)(H,193,279)(H,196,238)(H,197,239)(H,198,240)(H,199,237)(H,200,241)(H,201,271)(H,202,255)(H,203,268)(H,204,272)(H,205,276)(H,206,267)(H,207,273)(H,208,274)(H,209,257)(H,210,262)(H,211,278)(H,212,270)(H,213,249)(H,214,269)(H,215,250)(H,216,254)(H,217,256)(H,218,258)(H,219,259)(H,220,265)(H,221,263)(H,222,264)(H,223,277)(H,242,243)(H,244,245)(H,246,247)(H,280,281)(H4,184,185,186)(H,224,260,266)/t84-,85-,86-,87+,88+,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-,121-,122-,136-,137-,138-,139-,140-/m0/s1

Standard InChI Key:  QIJWXJRXWQTXTA-UYIVKPSZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4526970

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 4160.72

Molecular Weight (Monoisotopic): 4157.7621

AlogP: ┄

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HBA: ┄

HBD: ┄

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HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

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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):

• Scientific Literature