ID: ALA1161182
Chembl Id: CHEMBL1161182
PubChem CID: 10820555
Max Phase: Preclinical
Molecular Formula: C7H18N2
Molecular Weight: 130.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(CN)C(C)(C)CN
Standard InChI: InChI=1S/C7H18N2/c1-6(4-8)7(2,3)5-9/h6H,4-5,8-9H2,1-3H3
Standard InChI Key: WLGHZRSYOGQBFO-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: 130.24 | Molecular Weight (Monoisotopic): 130.1470 | AlogP: 0.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.04 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.39 | CX LogP: 0.26 | CX LogD: -4.74 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.59 | Np Likeness Score: 0.30 |
| 1. Aizencang G, Frydman RB, Giorgieri S, Sambrotta L, Guerra L, Frydman B.. (1995) Synthesis of isoornithines and methylputrescines. An evaluation of their inhibitory effects on ornithine decarboxylase., 38 (21): [PMID:7473562] [10.1021/jm00021a024] |
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