NA

ID: ALA4742035

Chembl Id: CHEMBL4742035

Max Phase: Preclinical

Molecular Formula: C336H504N90O96S8

Molecular Weight: 7596.80

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(N)=O)C(C)C

Standard InChI:  InChI=1S/C336H504N90O96S8/c1-25-172(18)273(331(519)421-272(171(16)17)330(518)411-239(136-188-145-360-201-57-32-30-54-198(188)201)334(522)426-120-50-67-250(426)327(515)410-238(126-169(12)13)333(521)425-119-49-66-249(425)326(514)407-233(139-255(349)441)311(499)381-203(59-35-42-112-339)287(475)379-209(65-48-118-358-336(354)355)293(481)414-247(161-529)324(512)412-240(154-427)276(351)464)422-280(468)176(22)370-286(474)211(96-103-251(345)437)386-295(483)214(100-107-265(452)453)390-307(495)228(133-185-78-92-195(435)93-79-185)400-303(491)220(124-167(8)9)394-310(498)231(137-189-146-356-163-368-189)408-332(520)275(178(24)429)424-325(513)248(162-530)419-309(497)230(135-187-144-359-200-56-31-29-53-197(187)200)403-320(508)242(156-524)413-279(467)175(21)372-299(487)225(127-179-51-27-26-28-52-179)392-278(466)174(20)371-300(488)226(131-183-74-88-193(433)89-75-183)402-323(511)246(160-528)417-305(493)224(130-182-72-86-192(432)87-73-182)374-259(445)148-361-257(443)147-362-277(465)173(19)369-258(444)149-363-282(470)202(58-34-41-111-338)373-260(446)150-366-285(473)222(128-180-68-82-190(430)83-69-180)398-296(484)213(98-105-253(347)439)388-294(482)212(97-104-252(346)438)387-288(476)204(60-36-43-113-340)385-319(507)243(157-525)415-297(485)215(101-108-266(454)455)389-289(477)208(64-47-117-357-335(352)353)383-302(490)219(123-166(6)7)397-322(510)245(159-527)418-308(496)229(134-186-80-94-196(436)95-81-186)401-315(503)236(142-269(460)461)406-312(500)232(138-254(348)440)405-313(501)235(141-268(458)459)376-262(448)152-365-284(472)217(121-164(2)3)393-290(478)205(61-37-44-114-341)380-301(489)218(122-165(4)5)396-321(509)244(158-526)416-298(486)216(102-109-267(456)457)391-306(494)227(132-184-76-90-194(434)91-77-184)399-291(479)207(63-39-46-116-343)384-318(506)241(155-523)377-263(449)153-367-328(516)274(177(23)428)423-317(505)234(140-256(350)442)404-292(480)206(62-38-45-115-342)382-314(502)237(143-270(462)463)409-329(517)271(170(14)15)420-316(504)221(125-168(10)11)395-304(492)223(129-181-70-84-191(431)85-71-181)375-261(447)151-364-283(471)210(99-106-264(450)451)378-281(469)199(344)55-33-40-110-337/h26-32,51-54,56-57,68-95,144-146,163-178,199,202-250,271-275,359-360,427-436,523-530H,25,33-50,55,58-67,96-143,147-162,337-344H2,1-24H3,(H2,345,437)(H2,346,438)(H2,347,439)(H2,348,440)(H2,349,441)(H2,350,442)(H2,351,464)(H,356,368)(H,361,443)(H,362,465)(H,363,470)(H,364,471)(H,365,472)(H,366,473)(H,367,516)(H,369,444)(H,370,474)(H,371,488)(H,372,487)(H,373,446)(H,374,445)(H,375,447)(H,376,448)(H,377,449)(H,378,469)(H,379,475)(H,380,489)(H,381,499)(H,382,502)(H,383,490)(H,384,506)(H,385,507)(H,386,483)(H,387,476)(H,388,482)(H,389,477)(H,390,495)(H,391,494)(H,392,466)(H,393,478)(H,394,498)(H,395,492)(H,396,509)(H,397,510)(H,398,484)(H,399,479)(H,400,491)(H,401,503)(H,402,511)(H,403,508)(H,404,480)(H,405,501)(H,406,500)(H,407,514)(H,408,520)(H,409,517)(H,410,515)(H,411,518)(H,412,512)(H,413,467)(H,414,481)(H,415,485)(H,416,486)(H,417,493)(H,418,496)(H,419,497)(H,420,504)(H,421,519)(H,422,468)(H,423,505)(H,424,513)(H,450,451)(H,452,453)(H,454,455)(H,456,457)(H,458,459)(H,460,461)(H,462,463)(H4,352,353,357)(H4,354,355,358)/t172-,173-,174-,175-,176-,177+,178+,199-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,223-,224-,225-,226-,227-,228-,229-,230-,231-,232-,233-,234-,235-,236-,237-,238-,239-,240-,241-,242-,243-,244-,245-,246-,247-,248-,249-,250-,271-,272-,273-,274-,275-/m0/s1

Standard InChI Key:  ILQNQNXHECHYOX-RBAYCRCTSA-N

Alternative Forms

  1. Parent:

    ALA4742035

    ---

Associated Targets(Human)

SCN4A Tclin Sodium channel protein type IV alpha subunit (583 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SCN10A Tclin Sodium channel protein type X alpha subunit (396 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SCN7A Tclin Sodium channel protein type VII alpha subunit (136 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SCN3A Tclin Sodium channel protein type III alpha subunit (275 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SCN2A Tclin Sodium channel protein type II alpha subunit (504 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SCN1A Tclin Sodium channel protein type I alpha subunit (483 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SCN8A Tclin Sodium channel protein type VIII alpha subunit (249 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: 7596.80Molecular Weight (Monoisotopic): 7591.5088AlogP: #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. Israel MR,Thongyoo P,Deuis JR,Craik DJ,Vetter I,Durek T.  (2018)  The E15R Point Mutation in Scorpion Toxin Cn2 Uncouples Its Depressant and Excitatory Activities on Human Na1.6.,  61  (4.0): [PMID:29378414] [10.1021/acs.jmedchem.7b01609]
2. Israel MR,Thongyoo P,Deuis JR,Craik DJ,Vetter I,Durek T.  (2018)  The E15R Point Mutation in Scorpion Toxin Cn2 Uncouples Its Depressant and Excitatory Activities on Human Na1.6.,  61  (4.0): [PMID:29378414] [10.1021/acs.jmedchem.7b01609]

Source