ID: ALA3765045
Chembl Id: CHEMBL3765045
PubChem CID: 127042109
Max Phase: Preclinical
Molecular Formula: C11H21ClN4O2
Molecular Weight: 240.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CC([n+]2cc([NH-])on2)CC(C)(C)N1O.Cl
Standard InChI: InChI=1S/C11H20N4O2.ClH/c1-10(2)5-8(6-11(3,4)15(10)16)14-7-9(12)17-13-14;/h7-8,12,16H,5-6H2,1-4H3;1H
Standard InChI Key: SQVXXALCLLWLNQ-UHFFFAOYSA-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: 240.31 | Molecular Weight (Monoisotopic): 240.1586 | AlogP: 2.23 | #Rotatable Bonds: 1 |
| Polar Surface Area: 77.18 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.58 | CX Basic pKa: 1.92 | CX LogP: -2.63 | CX LogD: -2.63 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.76 | Np Likeness Score: 0.20 |
| 1. Acharya S, Rogers P, Krishnamoorthy RR, Stankowska DL, Dias HV, Yorio T.. (2016) Design and synthesis of novel hybrid sydnonimine and prodrug useful for glaucomatous optic neuropathy., 26 (5): [PMID:26832784] [10.1016/j.bmcl.2015.12.030] |
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