ID: ALA3143834
PubChem CID: 90663615
Max Phase: Preclinical
Molecular Formula: C87H119N34O39P3
Molecular Weight: 2358.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO[C@H]1[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OP(=O)(O)OC[C@@H]3CN(CCOCCOCC(=O)NCCOCCOCC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(=O)NCCN(CC(N)=O)C(=O)Cn4cc(C)c(=O)[nH]c4=O)C(=O)Cn4cc(C)c(=O)[nH]c4=O)C(=O)Cn4cc(C)c(=O)[nH]c4=O)C(=O)Cn4cc(C)c(=O)[nH]c4=O)C[C@H](n4cnc5c(N)ncnc54)O3)[C@@H]2O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O
Standard InChI: InChI=1S/C87H119N34O39P3/c1-47-22-115(84(137)106-78(47)133)31-60(128)111(27-54(88)122)11-6-92-55(123)28-112(61(129)32-116-23-48(2)79(134)107-85(116)138)12-7-93-56(124)29-113(62(130)33-117-24-49(3)80(135)108-86(117)139)13-8-94-57(125)30-114(63(131)34-118-25-50(4)81(136)109-87(118)140)14-9-95-58(126)39-151-20-18-149-16-10-96-59(127)40-152-21-19-150-17-15-110-26-51(156-64(35-110)119-44-103-65-72(89)97-41-100-75(65)119)36-154-162(144,145)159-70-68(132)52(157-82(70)120-45-104-66-73(90)98-42-101-76(66)120)37-155-163(146,147)160-71-69(148-5)53(38-153-161(141,142)143)158-83(71)121-46-105-67-74(91)99-43-102-77(67)121/h22-25,41-46,51-53,64,68-71,82-83,132H,6-21,26-40H2,1-5H3,(H2,88,122)(H,92,123)(H,93,124)(H,94,125)(H,95,126)(H,96,127)(H,144,145)(H,146,147)(H2,89,97,100)(H2,90,98,101)(H2,91,99,102)(H,106,133,137)(H,107,134,138)(H,108,135,139)(H,109,136,140)(H2,141,142,143)/t51-,52+,53+,64+,68+,69+,70+,71+,82+,83+/m0/s1
Standard InChI Key: KJXBOVVTVSWNLB-CGDUFAMZSA-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: 2358.03 | Molecular Weight (Monoisotopic): 2356.7586 | 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. Wang Z, Chen L, Bayly SF, Torrence PF.. (2000) Convergent synthesis of ribonuclease L-active 2',5'-oligoadenylate-peptide nucleic acids., 10 (12): [PMID:10890163] [10.1016/s0960-894x(00)00240-7] |
Source(1):