| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA490347
Max Phase: Preclinical
Molecular Formula: C30H47NO3
Molecular Weight: 469.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)/C(=N\O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Standard InChI: InChI=1S/C30H47NO3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31-34)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-22,34H,9-18H2,1-7H3,(H,32,33)/b31-23-/t20-,21-,22+,26+,27+,28-,29+,30+/m0/s1
Standard InChI Key: RLZCOBFZPKISJW-MELGGVAUSA-N
Associated Targets(non-human)
DNA polymerase beta 216 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: 469.71 | Molecular Weight (Monoisotopic): 469.3556 | AlogP: 7.70 | #Rotatable Bonds: 1 |
| Polar Surface Area: 69.89 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.62 | CX Basic pKa: 2.45 | CX LogP: 7.17 | CX LogD: 4.45 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.23 | Np Likeness Score: 2.98 |
References
| 1. Sun DA, Starck SR, Locke EP, Hecht SM.. (1999) DNA polymerase beta inhibitors from Sandoricum koetjape., 62 (8): [PMID:10479314] [10.1021/np990104r] |
Source
Source(1):