ID: ALA93088
Chembl Id: CHEMBL93088
PubChem CID: 49796388
Max Phase: Preclinical
Molecular Formula: C23H54Br4N4
Molecular Weight: 382.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.Br.Br.Br.CCNCCCNCCCCCCCNCCCNCC1CCCCCC1
Standard InChI: InChI=1S/C23H50N4.4BrH/c1-2-24-18-12-19-25-16-10-6-3-7-11-17-26-20-13-21-27-22-23-14-8-4-5-9-15-23;;;;/h23-27H,2-22H2,1H3;4*1H
Standard InChI Key: GHKOPANDMUYNOI-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: 382.68 | Molecular Weight (Monoisotopic): 382.4035 | AlogP: 4.07 | #Rotatable Bonds: 19 |
| Polar Surface Area: 48.12 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.01 | CX LogP: 3.66 | CX LogD: -4.53 |
| Aromatic Rings: ┄ | Heavy Atoms: 27 | QED Weighted: 0.20 | Np Likeness Score: -0.02 |
| 1. Bellevue FH, Boahbedason M, Wu R, Woster PM, Casero RA, Rattendi D, Lane S, Bacchi CJ. (1996) Structural comparison of alkylpolyamine analogues with potent in vitro antitumor or antiparasitic activity, 6 (22): [10.1016/S0960-894X(96)00510-0] |
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