ID: ALA1631344

Max Phase: Preclinical

Molecular Formula: C343H563N179O93P22

Molecular Weight: 9363.86

Molecule Type: Oligonucleotide

Representations

Canonical SMILES:  Cc1cn([C@H]2CN(P(=O)(OC[C@@H]3CN(P(=O)(OC[C@@H]4CNC[C@H](n5cnc6c(=O)[nH]c(N)nc65)O4)N(C)C)C[C@H](n4cnc5c(N)ncnc54)O3)N(C)C)C[C@@H](COP(=O)(N(C)C)N3C[C@@H](COP(=O)(N(C)C)N4C[C@@H](COP(=O)(N(C)C)N5C[C@@H](COP(=O)(N(C)C)N6C[C@@H](COP(=O)(N(C)C)N7C[C@@H](COP(=O)(N(C)C)N8C[C@@H](COP(=O)(N(C)C)N9C[C@@H](COP(=O)(N(C)C)N%10C[C@@H](COP(=O)(N(C)C)N%11C[C@@H](COP(=O)(N(C)C)N%12C[C@@H](COP(=O)(N(C)C)N%13C[C@@H](COP(=O)(N(C)C)N%14C[C@@H](COP(=O)(N(C)C)N%15C[C@@H](COP(=O)(N(C)C)N%16C[C@@H](COP(=O)(N(C)C)N%17C[C@@H](COP(=O)(N(C)C)N%18C[C@@H](COP(=O)(N(C)C)N%19C[C@@H](COP(=O)(N(C)C)N%20C[C@@H](COP(=O)(N(C)C)N%21C[C@@H](COP(=O)(N(C)C)N%22CCN(C(=O)CCNC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)CC%22)O[C@@H](n%22cnc%23c(=O)[nH]c(N)nc%23%22)C%21)O[C@@H](n%21cnc%22c(N)ncnc%22%21)C%20)O[C@@H](n%20cnc%21c(N)ncnc%21%20)C%19)O[C@@H](n%19cnc%20c(N)ncnc%20%19)C%18)O[C@@H](n%18ccc(N)nc%18=O)C%17)O[C@@H](n%17cnc%18c(N)ncnc%18%17)C%16)O[C@@H](n%16ccc(N)nc%16=O)C%15)O[C@@H](n%15cnc%16c(=O)[nH]c(N)nc%16%15)C%14)O[C@@H](n%14cnc%15c(=O)[nH]c(N)nc%15%14)C%13)O[C@@H](n%13cnc%14c(N)ncnc%14%13)C%12)O[C@@H](n%12ccc(N)nc%12=O)C%11)O[C@@H](n%11cnc%12c(N)ncnc%12%11)C%10)O[C@@H](n%10ccc(N)nc%10=O)C9)O[C@@H](n9ccc(N)nc9=O)C8)O[C@@H](n8ccc(N)nc8=O)C7)O[C@@H](n7cnc8c(N)ncnc87)C6)O[C@@H](n6cnc7c(N)ncnc76)C5)O[C@@H](n5cnc6c(N)ncnc65)C4)O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)C3)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C343H563N179O93P22/c1-205-115-507(343(549)455-310(205)529)255-143-486(624(558,464(18)19)585-170-215-124-487(144-256(602-215)509-190-417-270-285(351)397-180-407-295(270)509)617(551,457(4)5)572-158-206-113-382-114-248(594-206)508-200-427-280-305(508)445-332(377)450-319(280)538)122-213(601-255)166-580-634(568,474(38)39)498-135-226(614-267(155-498)520-202-429-282-307(520)447-334(379)452-321(282)540)178-592-633(567,473(36)37)496-132-222(609-265(153-496)518-199-426-279-294(360)406-189-416-304(279)518)174-589-631(565,471(32)33)494-130-220(607-263(151-494)516-197-424-277-292(358)404-187-414-302(277)516)172-587-629(563,469(28)29)492-127-218(605-261(149-492)514-195-422-275-290(356)402-185-412-300(275)514)169-583-620(554,460(10)11)482-117-208(596-251(139-482)503-105-85-238(347)441-339(503)545)161-575-618(552,458(6)7)480-116-207(595-249(137-480)501-103-83-236(345)439-337(501)543)160-574-619(553,459(8)9)481-118-209(597-250(138-481)502-104-84-237(346)440-338(502)544)162-576-625(559,465(20)21)488-125-216(603-257(145-488)510-191-418-271-286(352)398-181-408-296(271)510)167-581-622(556,462(14)15)484-120-211(599-253(141-484)505-107-87-240(349)443-341(505)547)164-579-628(562,468(26)27)491-129-223(610-260(148-491)513-194-421-274-289(355)401-184-411-299(274)513)176-591-636(570,476(42)43)499-136-227(615-269(156-499)522-204-431-284-309(522)449-336(381)454-323(284)542)179-593-637(571,477(44)45)500-134-225(613-268(157-500)521-203-430-283-308(521)448-335(380)453-322(283)541)177-584-623(557,463(16)17)485-121-212(600-254(142-485)506-108-88-241(350)444-342(506)548)165-577-626(560,466(22)23)489-126-217(604-258(146-489)511-192-419-272-287(353)399-182-409-297(272)511)168-582-621(555,461(12)13)483-119-210(598-252(140-483)504-106-86-239(348)442-340(504)546)163-578-627(561,467(24)25)490-128-219(606-259(147-490)512-193-420-273-288(354)400-183-410-298(273)512)171-586-630(564,470(30)31)493-131-221(608-262(150-493)515-196-423-276-291(357)403-186-413-301(276)515)173-588-632(566,472(34)35)495-133-224(611-264(152-495)517-198-425-278-293(359)405-188-415-303(278)517)175-590-635(569,475(40)41)497-123-214(612-266(154-497)519-201-428-281-306(519)446-333(378)451-320(281)539)159-573-616(550,456(2)3)479-111-109-478(110-112-479)247(528)82-102-383-242(523)77-51-46-57-90-385-312(531)229(70-62-95-390-325(363)364)432-243(524)78-53-48-58-91-386-313(532)230(71-63-96-391-326(365)366)437-317(536)234(75-67-100-395-330(373)374)434-245(526)80-55-50-60-93-388-315(534)232(73-65-98-393-328(369)370)438-318(537)235(76-68-101-396-331(375)376)435-246(527)81-54-49-59-92-387-314(533)231(72-64-97-392-327(367)368)436-316(535)233(74-66-99-394-329(371)372)433-244(525)79-52-47-56-89-384-311(530)228(344)69-61-94-389-324(361)362/h83-88,103-108,115,180-204,206-235,248-269,382H,46-82,89-102,109-114,116-179,344H2,1-45H3,(H,383,523)(H,384,530)(H,385,531)(H,386,532)(H,387,533)(H,388,534)(H,432,524)(H,433,525)(H,434,526)(H,435,527)(H,436,535)(H,437,536)(H,438,537)(H2,345,439,543)(H2,346,440,544)(H2,347,441,545)(H2,348,442,546)(H2,349,443,547)(H2,350,444,548)(H2,351,397,407)(H2,352,398,408)(H2,353,399,409)(H2,354,400,410)(H2,355,401,411)(H2,356,402,412)(H2,357,403,413)(H2,358,404,414)(H2,359,405,415)(H2,360,406,416)(H4,361,362,389)(H4,363,364,390)(H4,365,366,391)(H4,367,368,392)(H4,369,370,393)(H4,371,372,394)(H4,373,374,395)(H4,375,376,396)(H,455,529,549)(H3,377,445,450,538)(H3,378,446,451,539)(H3,379,447,452,540)(H3,380,448,453,541)(H3,381,449,454,542)/t206-,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-,248+,249+,250+,251+,252+,253+,254+,255+,256+,257+,258+,259+,260+,261+,262+,263+,264+,265+,266+,267+,268+,269+,616?,617?,618?,619?,620?,621?,622?,623?,624?,625?,626?,627?,628?,629?,630?,631?,632?,633?,634?,635?,636?,637?/m0/s1

Standard InChI Key:  DIADECQCOBSTCY-QVAJMFRISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Oligonucleotide

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 9363.86

Molecular Weight (Monoisotopic): 9358.9056

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. Stone JK, Rijnbrand R, Stein DA, Ma Y, Yang Y, Iversen PL, Andino R..  (2008)  A morpholino oligomer targeting highly conserved internal ribosome entry site sequence is able to inhibit multiple species of picornavirus.,  52  (6): [PMID:18347107] [10.1128/aac.00011-08]

Source

Source(1):

• Scientific Literature