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ID: ALA557403
Max Phase: Preclinical
Molecular Formula: C24H49ClN6
Molecular Weight: 420.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCCCNCCCCNCc1ccc(CNCCCCNCCCCN)cc1
Standard InChI: InChI=1S/C24H48N6.ClH/c25-13-1-3-15-27-17-5-7-19-29-21-23-9-11-24(12-10-23)22-30-20-8-6-18-28-16-4-2-14-26;/h9-12,27-30H,1-8,13-22,25-26H2;1H
Standard InChI Key: GXISTBPWRLTNBZ-UHFFFAOYSA-N
Associated Targets(Human)
Malme-3M 44254 Activities
Associated Targets(non-human)
L1210 27553 Activities
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CHO-MG 239 Activities
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CHO 4503 Activities
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Pneumocystis carinii 749 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: 420.69 | Molecular Weight (Monoisotopic): 420.3940 | AlogP: 2.08 | #Rotatable Bonds: 22 |
| Polar Surface Area: 100.16 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.18 | CX LogP: 1.08 | CX LogD: -14.36 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.16 | Np Likeness Score: -0.13 |
References
| 1. Kaur N, Delcros JG, Imran J, Khaled A, Chehtane M, Tschammer N, Martin B, Phanstiel O.. (2008) A comparison of chloroambucil- and xylene-containing polyamines leads to improved ligands for accessing the polyamine transport system., 51 (5): [PMID:18281932] [10.1021/jm070794t] |
| 2. Liao CP, Phanstiel O, Lasbury ME, Zhang C, Shao S, Durant PJ, Cheng BH, Lee CH.. (2009) Polyamine transport as a target for treatment of Pneumocystis pneumonia., 53 (12): [PMID:19805570] [10.1128/aac.00662-09] |
| 3. Muth A, Kamel J, Kaur N, Shicora AC, Ayene IS, Gilmour SK, Phanstiel O.. (2013) Development of polyamine transport ligands with improved metabolic stability and selectivity against specific human cancers., 56 (14): [PMID:23841465] [10.1021/jm400496a] |
| 4. Muth A, Madan M, Archer JJ, Ocampo N, Rodriguez L, Phanstiel O.. (2014) Polyamine transport inhibitors: design, synthesis, and combination therapies with difluoromethylornithine., 57 (2): [PMID:24405276] [10.1021/jm401174a] |
Source
Source(1):