| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA465365
Max Phase: Preclinical
Molecular Formula: C33H40O7
Molecular Weight: 548.68
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (+)-Myristinin A
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCCCCCCCCC(=O)c1c(O)cc(O)c([C@@H]2C[C@@H](c3ccc(O)cc3)Oc3cc(O)ccc32)c1O
Standard InChI: InChI=1S/C33H40O7/c1-2-3-4-5-6-7-8-9-10-11-26(36)32-28(38)20-27(37)31(33(32)39)25-19-29(21-12-14-22(34)15-13-21)40-30-18-23(35)16-17-24(25)30/h12-18,20,25,29,34-35,37-39H,2-11,19H2,1H3/t25-,29+/m1/s1
Standard InChI Key: JGXZVDAPLSTBGZ-IRPSRAIASA-N
Associated Targets(non-human)
DNA polymerase beta 216 Activities
Molecule Features
| Natural Product: Yes | 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 548.68 | Molecular Weight (Monoisotopic): 548.2774 | AlogP: 7.97 | #Rotatable Bonds: 13 |
| Polar Surface Area: 127.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.17 | CX Basic pKa: | CX LogP: 9.55 | CX LogD: 9.48 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.11 | Np Likeness Score: 1.31 |
References
| 1. Deng JZ, Starck SR, Li S, Hecht SM.. (2005) (+)-Myristinins A and D from Knema elegans, which inhibit DNA polymerase beta and cleave DNA., 68 (11): [PMID:16309311] [10.1021/np058064g] |
Source
Source(1):