ID: ALA3228121
Chembl Id: CHEMBL3228121
PubChem CID: 90668415
Max Phase: Preclinical
Molecular Formula: C20H27N3O3
Molecular Weight: 357.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(N=O)C(=O)N[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C20H27N3O3/c1-20-10-9-15-14-6-4-13(24)11-12(14)3-5-16(15)17(20)7-8-18(20)21-19(25)23(2)22-26/h4,6,11,15-18,24H,3,5,7-10H2,1-2H3,(H,21,25)/t15-,16-,17+,18+,20+/m1/s1
Standard InChI Key: ZYTHLQWOTYHRGF-JGLNRKDHSA-N
| 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: 357.45 | Molecular Weight (Monoisotopic): 357.2052 | AlogP: 3.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.33 | CX Basic pKa: ┄ | CX LogP: 3.96 | CX LogD: 3.96 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: 1.33 |
| 1. Lam HY, Begleiter A, Goldenberg GJ, Wong CM.. (1979) Synthesis of steroidal nitrosoureas with antitumor activity., 22 (2): [PMID:106120] [10.1021/jm00188a015] |
Source(1):
