| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3926514
Max Phase: Preclinical
Molecular Formula: C38H52O7
Molecular Weight: 620.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CC[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@]3(CC=C(C)C)C(O[C@@H](C(C)(C)O)CC[C@@]13C)C(C(=O)c1ccc(O)c(O)c1)=C2O
Standard InChI: InChI=1S/C38H52O7/c1-22(2)10-12-26-21-37(18-14-23(3)4)32(42)30(31(41)25-11-13-27(39)28(40)20-25)33-38(34(37)43,19-15-24(5)6)36(26,9)17-16-29(45-33)35(7,8)44/h10-11,13-15,20,26,29,33,39-40,42,44H,12,16-19,21H2,1-9H3/t26-,29-,33?,36+,37+,38-/m1/s1
Standard InChI Key: UACBBEQRKCGEKY-GMGMYYCMSA-N
Associated Targets(Human)
POLL Tbio DNA polymerase lambda (184 Activities)
Molecule Features
| 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 |
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: 620.83 | Molecular Weight (Monoisotopic): 620.3713 | AlogP: 8.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 124.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.88 | CX Basic pKa: | CX LogP: 7.34 | CX LogD: 7.22 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.13 | Np Likeness Score: 1.88 |
References
| 1. Le DH, Nishimura K, Takenaka Y, Mizushina Y, Tanahashi T.. (2016) Polyprenylated Benzoylphloroglucinols with DNA Polymerase Inhibitory Activity from the Fruits of Garcinia schomburgkiana., 79 (7): [PMID:27409517] [10.1021/acs.jnatprod.6b00255] |
Source
Source(1):