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ID: ALA1388920
Max Phase: Preclinical
Molecular Formula: C18H16N2O
Molecular Weight: 276.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)Nc2cccc3ccccc23)cc1
Standard InChI: InChI=1S/C18H16N2O/c1-13-9-11-15(12-10-13)19-18(21)20-17-8-4-6-14-5-2-3-7-16(14)17/h2-12H,1H3,(H2,19,20,21)
Standard InChI Key: IPWHVEFFZGMDFD-UHFFFAOYSA-N
Associated Targets(Human)
RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)
BJ (6930 Activities)
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HEK293 (82097 Activities)
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HepG2 (196354 Activities)
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Raji (5516 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 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: 276.34 | Molecular Weight (Monoisotopic): 276.1263 | AlogP: 4.79 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.30 | CX Basic pKa: | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -1.53 |
References
| 1. PubChem BioAssay data set, |
| 2. Zhang Y, Anderson M, Weisman JL, Lu M, Choy CJ, Boyd VA, Price J, Sigal M, Clark J, Connelly M, Zhu F, Guiguemde WA, Jeffries C, Yang L, Lemoff A, Liou AP, Webb TR, Derisi JL, Guy RK.. (2010) Evaluation of Diarylureas for Activity Against Plasmodium falciparum., 1 (9): [PMID:21243104] [10.1021/ml100083c] |
Source
Source(2):