ID: ALA4742035

Max Phase: Preclinical

Molecular Formula: C336H504N90O96S8

Molecular Weight: 7596.80

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

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

Associated Targets(Human)

Sodium channel protein type IV alpha subunit 583 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sodium channel protein type X alpha subunit 396 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sodium channel protein type VII alpha subunit 136 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sodium channel protein type III alpha subunit 275 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sodium channel protein type V alpha subunit 3462 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sodium channel protein type II alpha subunit 504 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sodium channel protein type I alpha subunit 483 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sodium channel protein type VIII alpha subunit 249 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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

Properties

Molecular Weight: 7596.80	Molecular Weight (Monoisotopic): 7591.5088	AlogP:	#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]