ID: ALA18511
Chembl Id: CHEMBL18511
PubChem CID: 44272201
Max Phase: Preclinical
Molecular Formula: C9H17NO
Molecular Weight: 155.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CN1CC(O)CC1CC1
Standard InChI: InChI=1S/C9H17NO/c1-7-5-10(7)6-9(11)4-8-2-3-8/h7-9,11H,2-6H2,1H3
Standard InChI Key: AOCXIPTYJYSCKJ-UHFFFAOYSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 155.24 | Molecular Weight (Monoisotopic): 155.1310 | AlogP: 0.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 23.24 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.50 | CX LogP: 0.95 | CX LogD: 0.90 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.61 | Np Likeness Score: 0.31 |
| 1. Yamamoto Y, Sadayori N. (1996) Synthesis and biological properties of carboranylaziridines bearing cascade polyols, 6 (1): [10.1016/0960-894X(95)00545-5] |
| 2. Yamamoto Y, Nakamura H.. (1993) 1-Carboranyl-3-(2-methylaziridino)-2-propanol. Synthesis, selective uptake by B-16 melanoma, and selective cytotoxicity toward cancer cells., 36 (15): [PMID:8340924] [10.1021/jm00067a021] |
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