ID: ALA1078314
PubChem CID: 44569273
Max Phase: Preclinical
Molecular Formula: C150H187N57O103P14
Molecular Weight: 4870.08
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C150H187N57O103P14/c1-43-13-193(145(234)187-112(43)219)70-7-49(299-313(244,245)276-28-64-97(89(213)130(291-64)202-37-163-79-106(202)172-139(154)181-121(79)228)308-321(260,261)274-26-62-85(209)86(210)127(289-62)199-34-160-76-103(199)169-136(151)178-118(76)225)56(282-70)20-268-311(240,241)298-52-10-73(196-16-46(4)115(222)190-148(196)237)285-59(52)23-271-319(256,257)306-101-68(295-134(93(101)217)206-41-167-83-110(206)176-143(158)185-125(83)232)32-280-324(266,267)310-99-66(293-132(91(99)215)204-39-165-81-108(204)174-141(156)183-123(81)230)30-278-316(250,251)302-53-11-74(197-17-47(5)116(223)191-149(197)238)286-60(53)24-272-317(252,253)304-96-63(290-129(88(96)212)201-36-162-78-105(201)171-138(153)180-120(78)227)27-275-315(248,249)301-54-12-75(198-18-48(6)117(224)192-150(198)239)287-61(54)25-273-320(258,259)307-102-69(296-135(94(102)218)207-42-168-84-111(207)177-144(159)186-126(84)233)33-281-323(264,265)309-98-65(292-131(90(98)214)203-38-164-80-107(203)173-140(155)182-122(80)229)29-277-314(246,247)300-50-8-71(194-14-44(2)113(220)188-146(194)235)283-57(50)21-269-312(242,243)297-51-9-72(195-15-45(3)114(221)189-147(195)236)284-58(51)22-270-318(254,255)305-100-67(294-133(92(100)216)205-40-166-82-109(205)175-142(157)184-124(82)231)31-279-322(262,263)303-95-55(19-208)288-128(87(95)211)200-35-161-77-104(200)170-137(152)179-119(77)226/h13-18,34-42,49-75,85-102,127-135,208-218H,7-12,19-33H2,1-6H3,(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,187,219,234)(H,188,220,235)(H,189,221,236)(H,190,222,237)(H,191,223,238)(H,192,224,239)(H3,151,169,178,225)(H3,152,170,179,226)(H3,153,171,180,227)(H3,154,172,181,228)(H3,155,173,182,229)(H3,156,174,183,230)(H3,157,175,184,231)(H3,158,176,185,232)(H3,159,177,186,233)/t49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,127+,128+,129+,130+,131+,132+,133+,134+,135+/m0/s1
Standard InChI Key: GOMLCFUVZKLQCO-HTLAMOOLSA-N
Molfile:
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 4870.08 | Molecular Weight (Monoisotopic): 4867.7474 | 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: ┄ |
| 1. Coppola T, Varra M, Oliviero G, Galeone A, D'Isa G, Mayol L, Morelli E, Bucci MR, Vellecco V, Cirino G, Borbone N.. (2008) Synthesis, structural studies and biological properties of new TBA analogues containing an acyclic nucleotide., 16 (17): [PMID:18752966] [10.1016/j.bmc.2008.07.040] |
| 2. Li Y, Shi J, Luo Z, Jiang H, Chen X, Wang F, Wu X, Guo Q.. (2009) Photoregulation of thrombin aptamer activity using Bhc caging strategy., 19 (18): [PMID:19682894] [10.1016/j.bmcl.2009.07.128] |
Source(1):