ID: ALA4076719
PubChem CID: 16150515
Max Phase: Preclinical
Molecular Formula: C100H131N20O68P9
Molecular Weight: 2979.99
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn([C@H]2C[C@H](OP(=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](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](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](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](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C100H131N20O68P9/c1-41-21-111(91(133)101-81(41)123)71-11-51(122)62(171-71)32-161-189(143,144)181-53-13-73(113-23-43(3)83(125)103-93(113)135)173-64(53)34-163-191(147,148)183-55-15-75(115-25-45(5)85(127)105-95(115)137)175-66(55)36-165-193(151,152)185-57-17-77(117-27-47(7)87(129)107-97(117)139)177-68(57)38-167-195(155,156)187-59-19-79(119-29-49(9)89(131)109-99(119)141)179-70(59)40-169-197(159,160)188-60-20-80(120-30-50(10)90(132)110-100(120)142)178-69(60)39-168-196(157,158)186-58-18-78(118-28-48(8)88(130)108-98(118)140)176-67(58)37-166-194(153,154)184-56-16-76(116-26-46(6)86(128)106-96(116)138)174-65(56)35-164-192(149,150)182-54-14-74(114-24-44(4)84(126)104-94(114)136)172-63(54)33-162-190(145,146)180-52-12-72(170-61(52)31-121)112-22-42(2)82(124)102-92(112)134/h21-30,51-80,121-122H,11-20,31-40H2,1-10H3,(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,101,123,133)(H,102,124,134)(H,103,125,135)(H,104,126,136)(H,105,127,137)(H,106,128,138)(H,107,129,139)(H,108,130,140)(H,109,131,141)(H,110,132,142)/t51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+/m0/s1
Standard InChI Key: UTLVQENMPIUJSJ-QTARTGBFSA-N
Molfile:
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M END| 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: 2979.99 | Molecular Weight (Monoisotopic): 2978.5046 | 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. Hayashi J, Samezawa Y, Ochi Y, Wada SI, Urata H.. (2017) Syntheses of prodrug-type phosphotriester oligonucleotides responsive to intracellular reducing environment for improvement of cell membrane permeability and nuclease resistance., 27 (14): [PMID:28532670] [10.1016/j.bmcl.2017.05.031] |
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