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ID: ALA55568
Max Phase: Preclinical
Molecular Formula: C48H70N4
Molecular Weight: 703.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(C(CNCCCCCCNCCCCCCCCNCCCCCCNCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
Standard InChI: InChI=1S/C48H70N4/c1(3-21-35-49-37-23-5-7-25-39-51-41-47(43-27-13-9-14-28-43)44-29-15-10-16-30-44)2-4-22-36-50-38-24-6-8-26-40-52-42-48(45-31-17-11-18-32-45)46-33-19-12-20-34-46/h9-20,27-34,47-52H,1-8,21-26,35-42H2
Standard InChI Key: NRCHURHJYYUUJQ-UHFFFAOYSA-N
Associated Targets(Human)
Muscarinic acetylcholine receptor M2 10671 Activities
Glutamate NMDA receptor; GRIN1/GRIN2A 719 Activities
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HeLa 62764 Activities
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Associated Targets(non-human)
Muscarinic acetylcholine receptor M3 1154 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: 703.12 | Molecular Weight (Monoisotopic): 702.5600 | AlogP: 10.47 | #Rotatable Bonds: 31 |
| Polar Surface Area: 48.12 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 11.22 | CX LogP: 11.03 | CX LogD: -0.59 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.04 | Np Likeness Score: -0.07 |
References
| 1. Rosini M, Bixel MG, Marucci G, Budriesi R, Krauss M, Bolognesi ML, Minarini A, Tumiatti V, Hucho F, Melchiorre C.. (2002) Structure-activity relationships of methoctramine-related polyamines as muscular nicotinic receptor noncompetitive antagonists. 2. Role of polymethylene chain lengths separating amine functions and of substituents on the terminal nitrogen atoms., 45 (9): [PMID:11960498] [10.1021/jm011067f] |
| 2. Saiki R, Yoshizawa Y, Minarini A, Milelli A, Marchetti C, Tumiatti V, Toida T, Kashiwagi K, Igarashi K.. (2013) In vitro and in vivo evaluation of polymethylene tetraamine derivatives as NMDA receptor channel blockers., 23 (13): [PMID:23692871] [10.1016/j.bmcl.2013.04.063] |
| 3. Minarini A, Zini M, Milelli A, Tumiatti V, Marchetti C, Nicolini B, Falconi M, Farruggia G, Cappadone C, Stefanelli C.. (2013) Synthetic polyamines activating autophagy: effects on cancer cell death., 67 [PMID:23887056] [10.1016/j.ejmech.2013.06.044] |
Source
Source(1):