ID: ALA1631339

Max Phase: Preclinical

Molecular Formula: C318H531N151O97P20

Molecular Weight: 8641.19

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]%19CNC[C@H](n%20cnc%21c(=O)[nH]c(N)nc%21%20)O%19)N(C)C)C[C@H](n%19ccc(N)nc%19=O)O%18)N(C)C)C[C@H](n%18cnc%19c(N)ncnc%19%18)O%17)N(C)C)C[C@H](n%17cc(C)c(=O)[nH]c%17=O)O%16)N(C)C)C[C@H](n%16cc(C)c(=O)[nH]c%16=O)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%14ccc(N)nc%14=O)O%13)N(C)C)C[C@H](n%13cnc%14c(=O)[nH]c(N)nc%14%13)O%12)N(C)C)C[C@H](n%12ccc(N)nc%12=O)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%10cc(C)c(=O)[nH]c%10=O)O9)N(C)C)C[C@H](n9cc(C)c(=O)[nH]c9=O)O8)N(C)C)C[C@H](n8ccc(N)nc8=O)O7)N(C)C)C[C@H](n7cnc8c(N)ncnc87)O6)N(C)C)C[C@H](n6cnc7c(=O)[nH]c(N)nc76)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)N3C[C@@H](COP(=O)(N(C)C)N4C[C@@H](COP(=O)(N(C)C)N5CCN(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)CC5)O[C@@H](n5ccc(N)nc5=O)C4)O[C@@H](n4ccc(N)nc4=O)C3)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C318H531N151O97P20/c1-190-117-457(314(502)404-274(190)476)244-148-438(129-203(555-244)168-535-570(510,412(12)13)433-124-198(550-239(143-433)452-106-85-225(322)387-309(452)497)162-529-569(509,411(10)11)432-122-196(548-238(142-432)451-105-84-224(321)386-308(451)496)161-528-567(507,409(6)7)430-113-111-429(112-114-430)235(475)82-103-352-230(470)77-51-46-57-91-354-280(482)216(70-62-96-359-294(331)332)378-231(471)78-53-48-58-92-355-281(483)217(71-63-97-360-295(333)334)383-285(487)221(75-67-101-364-299(341)342)380-233(473)80-55-50-60-94-357-283(485)219(73-65-99-362-297(337)338)384-286(488)222(76-68-102-365-300(343)344)381-234(474)81-54-49-59-93-356-282(484)218(72-64-98-361-296(335)336)382-284(486)220(74-66-100-363-298(339)340)379-232(472)79-52-47-56-90-353-279(481)215(319)69-61-95-358-293(329)330)575(515,417(22)23)530-163-199-125-435(145-241(551-199)454-108-87-227(324)389-311(454)499)572(512,414(16)17)542-177-212-138-449(159-254(564-212)468-188-376-262-272(468)396-305(349)402-291(262)493)586(526,428(44)45)546-179-214-140-448(158-255(566-214)469-189-377-263-273(469)397-306(350)403-292(263)494)585(525,427(42)43)545-174-209-135-444(154-250(561-209)464-183-371-257-265(328)367-181-369-267(257)464)581(521,423(34)35)532-165-200-126-434(144-240(552-200)453-107-86-226(323)388-310(453)498)571(511,413(14)15)536-169-204-130-439(149-245(556-204)458-118-191(2)275(477)405-315(458)503)576(516,418(24)25)537-171-206-132-442(152-248(558-206)461-121-194(5)278(480)408-318(461)506)579(519,421(30)31)544-178-213-139-446(156-252(565-213)466-186-374-260-270(466)394-303(347)400-289(260)491)583(523,425(38)39)534-167-202-128-436(146-242(554-202)455-109-88-228(325)390-312(455)500)573(513,415(18)19)540-175-210-136-445(155-251(562-210)465-185-373-259-269(465)393-302(346)399-288(259)490)582(522,424(36)37)533-166-201-127-437(147-243(553-201)456-110-89-229(326)391-313(456)501)574(514,416(20)21)541-176-211-137-447(157-253(563-211)467-187-375-261-271(467)395-304(348)401-290(261)492)584(524,426(40)41)539-172-207-133-440(150-246(559-207)459-119-192(3)276(478)406-316(459)504)577(517,419(26)27)538-170-205-131-441(151-247(557-205)460-120-193(4)277(479)407-317(460)505)578(518,420(28)29)543-173-208-134-443(153-249(560-208)463-182-370-256-264(327)366-180-368-266(256)463)580(520,422(32)33)531-164-197-123-431(141-237(549-197)450-104-83-223(320)385-307(450)495)568(508,410(8)9)527-160-195-115-351-116-236(547-195)462-184-372-258-268(462)392-301(345)398-287(258)489/h83-89,104-110,117-121,180-189,195-222,236-255,351H,46-82,90-103,111-116,122-179,319H2,1-45H3,(H,352,470)(H,353,481)(H,354,482)(H,355,483)(H,356,484)(H,357,485)(H,378,471)(H,379,472)(H,380,473)(H,381,474)(H,382,486)(H,383,487)(H,384,488)(H2,320,385,495)(H2,321,386,496)(H2,322,387,497)(H2,323,388,498)(H2,324,389,499)(H2,325,390,500)(H2,326,391,501)(H2,327,366,368)(H2,328,367,369)(H4,329,330,358)(H4,331,332,359)(H4,333,334,360)(H4,335,336,361)(H4,337,338,362)(H4,339,340,363)(H4,341,342,364)(H4,343,344,365)(H,404,476,502)(H,405,477,503)(H,406,478,504)(H,407,479,505)(H,408,480,506)(H3,345,392,398,489)(H3,346,393,399,490)(H3,347,394,400,491)(H3,348,395,401,492)(H3,349,396,402,493)(H3,350,397,403,494)/t195-,196-,197-,198-,199-,200-,201-,202-,203-,204-,205-,206-,207-,208-,209-,210-,211-,212-,213-,214-,215-,216-,217-,218-,219-,220-,221-,222-,236+,237+,238+,239+,240+,241+,242+,243+,244+,245+,246+,247+,248+,249+,250+,251+,252+,253+,254+,255+,567?,568?,569?,570?,571?,572?,573?,574?,575?,576?,577?,578?,579?,580?,581?,582?,583?,584?,585?,586?/m0/s1

Standard InChI Key:  ZSCOCGKNJWZYPJ-FXNHOLNTSA-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: 8641.19

Molecular Weight (Monoisotopic): 8636.6012

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