ID: ALA1631340

Max Phase: Preclinical

Molecular Formula: C332H550N159O97P21

Molecular Weight: 8971.52

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]%15CNC[C@H](n%16cnc%17c(=O)[nH]c(N)nc%17%16)O%15)N(C)C)C[C@H](n%15cc(C)c(=O)[nH]c%15=O)O%14)N(C)C)C[C@H](n%14cc(C)c(=O)[nH]c%14=O)O%13)N(C)C)C[C@H](n%13cnc%14c(N)ncnc%14%13)O%12)N(C)C)C[C@H](n%12cnc%13c(N)ncnc%13%12)O%11)N(C)C)C[C@H](n%11ccc(N)nc%11=O)O%10)N(C)C)C[C@H](n%10cnc%11c(N)ncnc%11%10)O9)N(C)C)C[C@H](n9cc(C)c(=O)[nH]c9=O)O8)N(C)C)C[C@H](n8cnc9c(N)ncnc98)O7)N(C)C)C[C@H](n7cnc8c(=O)[nH]c(N)nc87)O6)N(C)C)C[C@H](n6cc(C)c(=O)[nH]c6=O)O5)N(C)C)C[C@H](n5cnc6c(N)ncnc65)O4)N(C)C)C[C@H](n4cc(C)c(=O)[nH]c4=O)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%10CCN(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%10)O[C@@H](n%10cnc%11c(=O)[nH]c(N)nc%11%10)C9)O[C@@H](n9ccc(N)nc9=O)C8)O[C@@H](n8cnc9c(N)ncnc98)C7)O[C@@H](n7ccc(N)nc7=O)C6)O[C@@H](n6ccc(N)nc6=O)C5)O[C@@H](n5ccc(N)nc5=O)C4)O[C@@H](n4cnc5c(N)ncnc54)C3)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C332H550N159O97P21/c1-200-116-476(327(520)422-294(200)498)252-147-456(590(527,429(9)10)547-162-206-114-365-115-246(568-206)482-197-401-274-291(482)416-319(362)419-308(274)512)127-212(574-252)169-554-596(533,435(21)22)457-129-214(576-253(148-457)477-117-201(2)295(499)423-328(477)521)172-557-605(542,444(39)40)466-139-224(585-262(157-466)487-194-398-271-281(343)384-187-391-288(271)487)180-566-607(544,446(43)44)468-136-221(582-264(159-468)489-196-400-273-283(345)386-189-393-290(273)489)177-562-594(531,433(17)18)454-125-210(572-250(145-454)474-108-89-238(337)414-325(474)518)167-552-602(539,441(33)34)463-137-222(583-259(154-463)484-191-395-268-278(340)381-184-388-285(268)484)178-563-599(536,438(27)28)460-131-216(578-256(151-460)480-120-204(5)298(502)426-331(480)524)173-559-606(543,445(41)42)467-140-225(586-263(158-467)488-195-399-272-282(344)385-188-392-289(272)488)181-567-609(546,448(47)48)470-141-226(588-266(161-470)491-199-403-276-293(491)418-321(364)421-310(276)514)182-565-600(537,439(29)30)461-132-217(579-257(152-461)481-121-205(6)299(503)427-332(481)525)174-558-604(541,443(37)38)465-138-223(584-261(156-465)486-193-397-270-280(342)383-186-390-287(270)486)179-564-598(535,437(25)26)459-128-213(575-255(150-459)479-119-203(4)297(501)425-330(479)523)170-555-597(534,436(23)24)458-130-215(577-254(149-458)478-118-202(3)296(500)424-329(478)522)171-556-603(540,442(35)36)464-135-220(581-260(155-464)485-192-396-269-279(341)382-185-389-286(269)485)176-561-593(530,432(15)16)453-123-208(570-249(144-453)473-107-88-237(336)413-324(473)517)165-550-591(528,430(11)12)451-122-207(569-247(142-451)471-105-86-235(334)411-322(471)515)164-549-592(529,431(13)14)452-124-209(571-248(143-452)472-106-87-236(335)412-323(472)516)166-551-601(538,440(31)32)462-134-219(580-258(153-462)483-190-394-267-277(339)380-183-387-284(267)483)175-560-595(532,434(19)20)455-126-211(573-251(146-455)475-109-90-239(338)415-326(475)519)168-553-608(545,447(45)46)469-133-218(587-265(160-469)490-198-402-275-292(490)417-320(363)420-309(275)513)163-548-589(526,428(7)8)450-112-110-449(111-113-450)245(497)85-104-366-240(492)80-54-49-60-92-368-301(505)228(73-65-97-373-312(348)349)404-241(493)81-56-51-61-93-369-302(506)229(74-66-98-374-313(350)351)409-306(510)233(78-70-102-378-317(358)359)406-243(495)83-58-53-63-95-371-304(508)231(76-68-100-376-315(354)355)410-307(511)234(79-71-103-379-318(360)361)407-244(496)84-57-52-62-94-370-303(507)230(75-67-99-375-314(352)353)408-305(509)232(77-69-101-377-316(356)357)405-242(494)82-55-50-59-91-367-300(504)227(333)72-64-96-372-311(346)347/h86-90,105-109,116-121,183-199,206-234,246-266,365H,49-85,91-104,110-115,122-182,333H2,1-48H3,(H,366,492)(H,367,504)(H,368,505)(H,369,506)(H,370,507)(H,371,508)(H,404,493)(H,405,494)(H,406,495)(H,407,496)(H,408,509)(H,409,510)(H,410,511)(H2,334,411,515)(H2,335,412,516)(H2,336,413,517)(H2,337,414,518)(H2,338,415,519)(H2,339,380,387)(H2,340,381,388)(H2,341,382,389)(H2,342,383,390)(H2,343,384,391)(H2,344,385,392)(H2,345,386,393)(H4,346,347,372)(H4,348,349,373)(H4,350,351,374)(H4,352,353,375)(H4,354,355,376)(H4,356,357,377)(H4,358,359,378)(H4,360,361,379)(H,422,498,520)(H,423,499,521)(H,424,500,522)(H,425,501,523)(H,426,502,524)(H,427,503,525)(H3,362,416,419,512)(H3,363,417,420,513)(H3,364,418,421,514)/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-,246+,247+,248+,249+,250+,251+,252+,253+,254+,255+,256+,257+,258+,259+,260+,261+,262+,263+,264+,265+,266+,589?,590?,591?,592?,593?,594?,595?,596?,597?,598?,599?,600?,601?,602?,603?,604?,605?,606?,607?,608?,609?/m0/s1

Standard InChI Key:  SDNCUIUVQUZUQM-AAVYRFNZSA-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: 8971.52

Molecular Weight (Monoisotopic): 8966.7482

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