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ID: ALA3260561
Max Phase: Preclinical
Molecular Formula: C22H48ClN3
Molecular Weight: 353.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCCNCCCNCC1CCCCCCCCCCCCCC1
Standard InChI: InChI=1S/C22H47N3.ClH/c23-17-13-18-24-19-14-20-25-21-22-15-11-9-7-5-3-1-2-4-6-8-10-12-16-22;/h22,24-25H,1-21,23H2;1H
Standard InChI Key: NYVBHJOBSPGZKY-UHFFFAOYSA-N
Associated Targets(Human)
L3.6pl 223 Activities
Associated Targets(non-human)
CHO-MG 239 Activities
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CHO 4503 Activities
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Mus musculus 284745 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 353.64 | Molecular Weight (Monoisotopic): 353.3770 | AlogP: 5.00 | #Rotatable Bonds: 9 |
| Polar Surface Area: 50.08 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.73 | CX LogP: 4.88 | CX LogD: -0.46 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: 0.05 |
References
| 1. Muth A, Pandey V, Kaur N, Wason M, Baker C, Han X, Johnson TR, Altomare DA, Phanstiel O.. (2014) Synthesis and biological evaluation of antimetastatic agents predicated upon dihydromotuporamine C and its carbocyclic derivatives., 57 (10): [PMID:24784222] [10.1021/jm401906v] |
Source
Source(1):