ID: ALA409078
PubChem CID: 10440597
Max Phase: Preclinical
Molecular Formula: C38H58N8O12S
Molecular Weight: 850.99
Molecule Type: Small molecule
Associated Items:
Synonyms: Neo-Acridine | Neo-acridine|CHEMBL409078
Canonical SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CSCCNc2c3ccccc3nc3ccccc23)[C@H](N)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C38H58N8O12S/c39-12-21-28(48)30(50)24(43)36(53-21)56-33-18(42)11-17(41)27(47)35(33)58-38-32(52)34(57-37-25(44)31(51)29(49)22(13-40)54-37)23(55-38)14-59-10-9-45-26-15-5-1-3-7-19(15)46-20-8-4-2-6-16(20)26/h1-8,17-18,21-25,27-38,47-52H,9-14,39-44H2,(H,45,46)/t17-,18+,21-,22+,23-,24-,25-,27+,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38+/m1/s1
Standard InChI Key: IKIPSKJKPMQZMY-NTNIMXRUSA-N
Molfile:
RDKit 2D
59 65 0 0 1 0 0 0 0 0999 V2000
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7.5273 -10.4493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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3 8 1 0
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33 52 1 1
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16 48 1 6
45 59 1 0
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: 850.99 | Molecular Weight (Monoisotopic): 850.3895 | AlogP: -4.34 | #Rotatable Bonds: 14 |
| Polar Surface Area: 357.80 | Molecular Species: BASE | HBA: 21 | HBD: 13 |
| #RO5 Violations: 3 | HBA (Lipinski): 20 | HBD (Lipinski): 19 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.16 | CX Basic pKa: 9.84 | CX LogP: -4.38 | CX LogD: -12.89 |
| Aromatic Rings: 3 | Heavy Atoms: 59 | QED Weighted: 0.05 | Np Likeness Score: 0.40 |
| 1. Hyun S, Lee KH, Yu J.. (2006) A strategy for the design of selective RNA binding agents. Preparation and RRE RNA binding affinities of a neomycin-peptide nucleic acid heteroconjugate library., 16 (18): [PMID:16875816] [10.1016/j.bmcl.2006.06.094] |
Source(1):