| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3085510
Max Phase: Preclinical
Molecular Formula: C33H41N5O4
Molecular Weight: 571.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)Cn1cnc2c(OCc3ccccc3)nc(N)nc21
Standard InChI: InChI=1S/C33H41N5O4/c1-32-14-12-22(39)16-21(32)8-9-23-24-10-11-26(33(24,2)15-13-25(23)32)42-27(40)17-38-19-35-28-29(38)36-31(34)37-30(28)41-18-20-6-4-3-5-7-20/h3-7,19,21,23-26H,8-18H2,1-2H3,(H2,34,36,37)/t21?,23-,24-,25-,26-,32-,33-/m0/s1
Standard InChI Key: YEPBDNAWSZLNIO-HFOWXWJZSA-N
Associated Targets(Human)
6-O-methylguanine-DNA methyltransferase 451 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: 571.72 | Molecular Weight (Monoisotopic): 571.3159 | AlogP: 5.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 122.22 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.54 | CX LogP: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.38 | Np Likeness Score: 0.66 |
References
| 1. Chae MY, McDougall MG, Dolan ME, Swenn K, Pegg AE, Moschel RC.. (1994) Substituted O6-benzylguanine derivatives and their inactivation of human O6-alkylguanine-DNA alkyltransferase., 37 (3): [PMID:8308861] [10.1021/jm00029a005] |
Source
Source(1):