| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA367060
Max Phase: Preclinical
Molecular Formula: C12H26N4O6
Molecular Weight: 322.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCC1OC(OC2C(O)C(N)CC(N)C2O)C(N)C(O)C1O
Standard InChI: InChI=1S/C12H26N4O6/c13-2-5-9(19)10(20)6(16)12(21-5)22-11-7(17)3(14)1-4(15)8(11)18/h3-12,17-20H,1-2,13-16H2
Standard InChI Key: ZYIPIEMXJZJLOV-UHFFFAOYSA-N
Associated Targets(Human)
Phosphatidylcholine-retinol O-acyltransferase 7 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: 322.36 | Molecular Weight (Monoisotopic): 322.1852 | AlogP: -5.12 | #Rotatable Bonds: 3 |
| Polar Surface Area: 203.46 | Molecular Species: BASE | HBA: 10 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.75 | CX Basic pKa: 9.45 | CX LogP: -5.29 | CX LogD: -9.98 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.25 | Np Likeness Score: 1.52 |
References
| 1. Ryu DH, Tan CH, Rando RR.. (2003) Synthesis of (+),(-)-neamine and their positional isomers as potential antibiotics., 13 (5): [PMID:12617917] [10.1016/s0960-894x(02)01073-9] |
| 2. Ryu DH, Tan CH, Rando RR.. (2003) Synthesis of (+),(-)-neamine and their positional isomers as potential antibiotics., 13 (5): [PMID:12617917] [10.1016/s0960-894x(02)01073-9] |
Source
Source(1):