ID: ALA1631342

Max Phase: Preclinical

Molecular Formula: C334H550N163O99P21

Molecular Weight: 9083.57

Molecule Type: Oligonucleotide

Representations

Canonical SMILES:  Cc1cn([C@H]2CN(P(=O)(OC[C@@H]3CN(P(=O)(OC[C@@H]4CN(P(=O)(OC[C@@H]5CN(P(=O)(OC[C@@H]6CN(P(=O)(OC[C@@H]7CN(P(=O)(OC[C@@H]8CN(P(=O)(OC[C@@H]9CN(P(=O)(OC[C@@H]%10CN(P(=O)(OC[C@@H]%11CN(P(=O)(OC[C@@H]%12CN(P(=O)(OC[C@@H]%13CN(P(=O)(OC[C@@H]%14CN(P(=O)(OC[C@@H]%15CN(P(=O)(OC[C@@H]%16CN(P(=O)(OC[C@@H]%17CN(P(=O)(OC[C@@H]%18CN(P(=O)(OC[C@@H]%19CN(P(=O)(OC[C@@H]%20CN(P(=O)(OC[C@@H]%21CN(P(=O)(OC[C@@H]%22CNC[C@H](n%23cnc%24c(N)ncnc%24%23)O%22)N(C)C)C[C@H](n%22cc(C)c(=O)[nH]c%22=O)O%21)N(C)C)C[C@H](n%21ccc(N)nc%21=O)O%20)N(C)C)C[C@H](n%20cnc%21c(N)ncnc%21%20)O%19)N(C)C)C[C@H](n%19cc(C)c(=O)[nH]c%19=O)O%18)N(C)C)C[C@H](n%18cc(C)c(=O)[nH]c%18=O)O%17)N(C)C)C[C@H](n%17cnc%18c(=O)[nH]c(N)nc%18%17)O%16)N(C)C)C[C@H](n%16cnc%17c(=O)[nH]c(N)nc%17%16)O%15)N(C)C)C[C@H](n%15cnc%16c(=O)[nH]c(N)nc%16%15)O%14)N(C)C)C[C@H](n%14cnc%15c(N)ncnc%15%14)O%13)N(C)C)C[C@H](n%13cc(C)c(=O)[nH]c%13=O)O%12)N(C)C)C[C@H](n%12cnc%13c(=O)[nH]c(N)nc%13%12)O%11)N(C)C)C[C@H](n%11cnc%12c(=O)[nH]c(N)nc%12%11)O%10)N(C)C)C[C@H](n%10cnc%11c(N)ncnc%11%10)O9)N(C)C)C[C@H](n9cnc%10c(=O)[nH]c(N)nc%109)O8)N(C)C)C[C@H](n8cc(C)c(=O)[nH]c8=O)O7)N(C)C)C[C@H](n7ccc(N)nc7=O)O6)N(C)C)C[C@H](n6cnc7c(N)ncnc76)O5)N(C)C)C[C@H](n5cnc6c(=O)[nH]c(N)nc65)O4)N(C)C)C[C@H](n4ccc(N)nc4=O)O3)N(C)C)C[C@@H](COP(=O)(N(C)C)N3CCN(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)CC3)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C334H550N163O99P21/c1-196-112-480(329(528)428-290(196)504)244-141-460(598(535,435(9)10)555-158-202-110-367-111-240(576-202)486-184-392-261-273(339)382-179-387-278(261)486)122-207(581-244)163-560-599(536,436(11)12)457-119-204(578-241(138-457)477-103-86-231(336)411-326(477)525)161-558-607(544,444(27)28)466-127-212(586-250(147-466)487-185-393-262-274(340)383-180-388-279(262)487)168-566-604(541,441(21)22)463-124-209(583-248(144-463)484-116-200(5)294(508)432-333(484)532)165-562-603(540,440(19)20)462-125-210(584-246(143-462)482-114-198(3)292(506)430-331(482)530)166-563-611(548,448(35)36)470-133-221(595-254(151-470)491-189-397-266-283(491)414-319(360)421-304(266)518)177-574-617(554,454(47)48)476-137-222(596-260(157-476)497-195-403-272-289(497)420-325(366)427-310(272)524)178-575-616(553,453(45)46)475-135-218(592-259(156-475)496-194-402-271-288(496)419-324(365)426-309(271)523)174-571-609(546,446(31)32)468-128-213(587-252(149-468)489-187-395-264-276(342)385-182-390-281(264)489)169-567-605(542,442(23)24)464-126-211(585-249(145-464)485-117-201(6)295(509)433-334(485)533)167-564-612(549,449(37)38)471-134-220(594-255(152-471)492-190-398-267-284(492)415-320(361)422-305(267)519)176-573-615(552,452(43)44)474-136-219(593-258(155-474)495-193-401-270-287(495)418-323(364)425-308(270)522)175-572-610(547,447(33)34)469-130-215(589-253(150-469)490-188-396-265-277(343)386-183-391-282(265)490)171-570-614(551,451(41)42)473-132-217(591-257(154-473)494-192-400-269-286(494)417-322(363)424-307(269)521)173-568-606(543,443(25)26)465-123-208(582-247(146-465)483-115-199(4)293(507)431-332(483)531)164-561-600(537,437(13)14)458-120-205(579-242(139-458)478-104-87-232(337)412-327(478)526)162-559-608(545,445(29)30)467-129-214(588-251(148-467)488-186-394-263-275(341)384-181-389-280(263)488)170-569-613(550,450(39)40)472-131-216(590-256(153-472)493-191-399-268-285(493)416-321(362)423-306(268)520)172-565-601(538,438(15)16)459-118-203(577-243(140-459)479-105-88-233(338)413-328(479)527)160-557-602(539,439(17)18)461-121-206(580-245(142-461)481-113-197(2)291(505)429-330(481)529)159-556-597(534,434(7)8)456-108-106-455(107-109-456)239(503)85-102-368-234(498)80-54-49-60-90-370-297(511)224(73-65-95-375-312(346)347)404-235(499)81-56-51-61-91-371-298(512)225(74-66-96-376-313(348)349)409-302(516)229(78-70-100-380-317(356)357)406-237(501)83-58-53-63-93-373-300(514)227(76-68-98-378-315(352)353)410-303(517)230(79-71-101-381-318(358)359)407-238(502)84-57-52-62-92-372-299(513)226(75-67-97-377-314(350)351)408-301(515)228(77-69-99-379-316(354)355)405-236(500)82-55-50-59-89-369-296(510)223(335)72-64-94-374-311(344)345/h86-88,103-105,112-117,179-195,202-230,240-260,367H,49-85,89-102,106-111,118-178,335H2,1-48H3,(H,368,498)(H,369,510)(H,370,511)(H,371,512)(H,372,513)(H,373,514)(H,404,499)(H,405,500)(H,406,501)(H,407,502)(H,408,515)(H,409,516)(H,410,517)(H2,336,411,525)(H2,337,412,526)(H2,338,413,527)(H2,339,382,387)(H2,340,383,388)(H2,341,384,389)(H2,342,385,390)(H2,343,386,391)(H4,344,345,374)(H4,346,347,375)(H4,348,349,376)(H4,350,351,377)(H4,352,353,378)(H4,354,355,379)(H4,356,357,380)(H4,358,359,381)(H,428,504,528)(H,429,505,529)(H,430,506,530)(H,431,507,531)(H,432,508,532)(H,433,509,533)(H3,360,414,421,518)(H3,361,415,422,519)(H3,362,416,423,520)(H3,363,417,424,521)(H3,364,418,425,522)(H3,365,419,426,523)(H3,366,420,427,524)/t202-,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-,240+,241+,242+,243+,244+,245+,246+,247+,248+,249+,250+,251+,252+,253+,254+,255+,256+,257+,258+,259+,260+,597?,598?,599?,600?,601?,602?,603?,604?,605?,606?,607?,608?,609?,610?,611?,612?,613?,614?,615?,616?,617?/m0/s1

Standard InChI Key:  OYMIISAPUJAKCL-TZHXYEKCSA-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: 9083.57

Molecular Weight (Monoisotopic): 9078.7504

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