ID: ALA3143836
PubChem CID: 90663617
Max Phase: Preclinical
Molecular Formula: C76H105N29O33P2
Molecular Weight: 2014.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn(CC(=O)N(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)CN(CCNC(=O)COCCOCCNC(=O)COCCOCCN2C[C@@H](COP(=O)(O)O[C@@H]3[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]3n3cnc4c(N)ncnc43)O[C@@H](n3cnc4c(N)ncnc43)C2)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)C(=O)Cn2cc(C)c(=O)[nH]c2=O)CC(N)=O)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C76H105N29O33P2/c1-43-21-100(73(121)91-68(43)117)30-55(112)96(26-49(77)106)10-5-80-50(107)27-97(56(113)31-101-22-44(2)69(118)92-74(101)122)11-6-81-51(108)28-98(57(114)32-102-23-45(3)70(119)93-75(102)123)12-7-82-52(109)29-99(58(115)33-103-24-46(4)71(120)94-76(103)124)13-8-83-53(110)37-132-19-17-130-15-9-84-54(111)38-133-20-18-131-16-14-95-25-47(136-59(34-95)104-41-89-60-64(78)85-39-87-66(60)104)35-135-140(128,129)138-63-62(116)48(36-134-139(125,126)127)137-72(63)105-42-90-61-65(79)86-40-88-67(61)105/h21-24,39-42,47-48,59,62-63,72,116H,5-20,25-38H2,1-4H3,(H2,77,106)(H,80,107)(H,81,108)(H,82,109)(H,83,110)(H,84,111)(H,128,129)(H2,78,85,87)(H2,79,86,88)(H,91,117,121)(H,92,118,122)(H,93,119,123)(H,94,120,124)(H2,125,126,127)/t47-,48+,59+,62+,63+,72+/m0/s1
Standard InChI Key: LRSGQGVFZSKFCX-INSGSASASA-N
Molfile:
RDKit 2D
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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: 2014.79 | Molecular Weight (Monoisotopic): 2013.6905 | 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):