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ID: ALA1290598
Max Phase: Preclinical
Molecular Formula: C22H18ClN3
Molecular Weight: 324.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[n+]1c2ccccc2c(Nc2ccccc2)c2[nH]c3ccccc3c21.[Cl-]
Standard InChI: InChI=1S/C22H17N3.ClH/c1-25-19-14-8-6-12-17(19)20(23-15-9-3-2-4-10-15)21-22(25)16-11-5-7-13-18(16)24-21;/h2-14H,1H3,(H,23,24);1H
Standard InChI Key: YXDBRGKGCIWLRP-UHFFFAOYSA-N
Associated Targets(non-human)
Vero 26788 Activities
Plasmodium falciparum 966862 Activities
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Cathepsin B-like cysteine protease 88 Activities
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Trypanosoma brucei brucei 13300 Activities
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Rhodesain 1463 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: 324.41 | Molecular Weight (Monoisotopic): 324.1495 | AlogP: 5.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 31.70 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.64 | CX Basic pKa: | CX LogP: 0.42 | CX LogD: 0.42 |
| Aromatic Rings: 5 | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: 0.08 |
References
| 1. Lavrado J, Reszka AP, Moreira R, Neidle S, Paulo A.. (2010) C-11 diamino cryptolepine derivatives NSC748392, NSC748393, and NSC748394: anticancer profile and G-quadruplex stabilization., 20 (23): [PMID:20952194] [10.1016/j.bmcl.2010.09.110] |
| 2. Lavrado J, Cabal GG, Prudêncio M, Mota MM, Gut J, Rosenthal PJ, Díaz C, Guedes RC, dos Santos DJ, Bichenkova E, Douglas KT, Moreira R, Paulo A.. (2011) Incorporation of basic side chains into cryptolepine scaffold: structure-antimalarial activity relationships and mechanistic studies., 54 (3): [PMID:21207937] [10.1021/jm101383f] |
| 3. Lavrado J, Mackey Z, Hansell E, McKerrow JH, Paulo A, Moreira R.. (2012) Antitrypanosomal and cysteine protease inhibitory activities of alkyldiamine cryptolepine derivatives., 22 (19): [PMID:22926067] [10.1016/j.bmcl.2012.07.104] |
Source
Source(1):