ID: ALA4754342

Max Phase: Preclinical

Molecular Formula: C337H509N93O94S8

Molecular Weight: 7623.87

Molecule Type: Unknown

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](CCCNC(=N)N)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/C337H509N93O94S8/c1-25-173(18)273(331(521)425-272(172(16)17)330(520)415-240(137-189-146-364-202-58-32-30-55-199(189)202)334(524)430-121-51-69-251(430)327(517)414-239(127-170(12)13)333(523)429-120-50-68-250(429)326(516)411-234(140-256(350)445)311(501)385-204(60-35-42-112-340)287(477)383-210(66-48-118-361-336(355)356)293(483)419-248(162-531)324(514)416-241(155-431)276(352)466)426-280(470)177(22)374-286(476)213(98-104-252(346)441)391-296(486)216(102-108-266(456)457)395-307(497)229(134-186-80-94-196(439)95-81-186)404-303(493)221(125-168(8)9)398-310(500)232(138-190-147-359-164-372-190)412-332(522)275(179(24)433)428-325(515)249(163-532)423-309(499)231(136-188-145-363-201-57-31-29-54-198(188)201)407-320(510)243(157-526)417-279(469)176(21)376-299(489)226(128-180-52-27-26-28-53-180)396-278(468)175(20)375-300(490)227(132-184-76-90-194(437)91-77-184)406-323(513)247(161-530)421-305(495)225(131-183-74-88-193(436)89-75-183)378-260(449)149-365-258(447)148-366-277(467)174(19)373-259(448)150-367-282(472)203(59-34-41-111-339)377-261(450)151-370-285(475)223(129-181-70-84-191(434)85-71-181)402-297(487)215(100-106-254(348)443)393-295(485)214(99-105-253(347)442)392-288(478)205(61-36-43-113-341)390-319(509)244(158-527)420-298(488)217(103-109-267(458)459)394-289(479)209(65-47-117-360-335(353)354)387-302(492)220(124-167(6)7)401-322(512)246(160-529)422-308(498)230(135-187-82-96-197(440)97-83-187)405-315(505)237(143-269(462)463)410-312(502)233(139-255(349)444)409-313(503)236(142-268(460)461)380-263(452)153-369-284(474)218(122-165(2)3)397-290(480)206(62-37-44-114-342)384-301(491)219(123-166(4)5)400-321(511)245(159-528)418-294(484)211(67-49-119-362-337(357)358)388-306(496)228(133-185-78-92-195(438)93-79-185)403-291(481)208(64-39-46-116-344)389-318(508)242(156-525)381-264(453)154-371-328(518)274(178(23)432)427-317(507)235(141-257(351)446)408-292(482)207(63-38-45-115-343)386-314(504)238(144-270(464)465)413-329(519)271(171(14)15)424-316(506)222(126-169(10)11)399-304(494)224(130-182-72-86-192(435)87-73-182)379-262(451)152-368-283(473)212(101-107-265(454)455)382-281(471)200(345)56-33-40-110-338/h26-32,52-55,57-58,70-97,145-147,164-179,200,203-251,271-275,363-364,431-440,525-532H,25,33-51,56,59-69,98-144,148-163,338-345H2,1-24H3,(H2,346,441)(H2,347,442)(H2,348,443)(H2,349,444)(H2,350,445)(H2,351,446)(H2,352,466)(H,359,372)(H,365,447)(H,366,467)(H,367,472)(H,368,473)(H,369,474)(H,370,475)(H,371,518)(H,373,448)(H,374,476)(H,375,490)(H,376,489)(H,377,450)(H,378,449)(H,379,451)(H,380,452)(H,381,453)(H,382,471)(H,383,477)(H,384,491)(H,385,501)(H,386,504)(H,387,492)(H,388,496)(H,389,508)(H,390,509)(H,391,486)(H,392,478)(H,393,485)(H,394,479)(H,395,497)(H,396,468)(H,397,480)(H,398,500)(H,399,494)(H,400,511)(H,401,512)(H,402,487)(H,403,481)(H,404,493)(H,405,505)(H,406,513)(H,407,510)(H,408,482)(H,409,503)(H,410,502)(H,411,516)(H,412,522)(H,413,519)(H,414,517)(H,415,520)(H,416,514)(H,417,469)(H,418,484)(H,419,483)(H,420,488)(H,421,495)(H,422,498)(H,423,499)(H,424,506)(H,425,521)(H,426,470)(H,427,507)(H,428,515)(H,454,455)(H,456,457)(H,458,459)(H,460,461)(H,462,463)(H,464,465)(H4,353,354,360)(H4,355,356,361)(H4,357,358,362)/t173-,174-,175-,176-,177-,178+,179+,200-,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-,251-,271-,272-,273-,274-,275-/m0/s1

Standard InChI Key:  YIOQGFRDIPBSLZ-QTFXXGFBSA-N

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

Properties

Molecular Weight: 7623.87

Molecular Weight (Monoisotopic): 7618.5674

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]

Source

Source(1):

• Scientific Literature