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ID: ALA2059169
Max Phase: Preclinical
Molecular Formula: C21H22N4O2
Molecular Weight: 362.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC1CCNCC1)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
Standard InChI: InChI=1S/C21H22N4O2/c26-19(12-14-8-10-22-11-9-14)25-21-23-17-7-6-16(13-18(17)24-21)20(27)15-4-2-1-3-5-15/h1-7,13-14,22H,8-12H2,(H2,23,24,25,26)
Standard InChI Key: LLTWNELXMPLGRY-UHFFFAOYSA-N
Associated Targets(Human)
HL-60 67320 Activities
Associated Targets(non-human)
Calmodulin-domain protein kinase 1 251 Activities
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Toxoplasma gondii 4585 Activities
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Cryptosporidium parvum 1150 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: 362.43 | Molecular Weight (Monoisotopic): 362.1743 | AlogP: 3.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.88 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.52 | CX Basic pKa: 10.07 | CX LogP: 1.50 | CX LogD: 0.50 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -0.92 |
References
| 1. Zhang Z, Ojo KK, Johnson SM, Larson ET, He P, Geiger JA, Castellanos-Gonzalez A, White AC, Parsons M, Merritt EA, Maly DJ, Verlinde CL, Van Voorhis WC, Fan E.. (2012) Benzoylbenzimidazole-based selective inhibitors targeting Cryptosporidium parvum and Toxoplasma gondii calcium-dependent protein kinase-1., 22 (16): [PMID:22795629] [10.1016/j.bmcl.2012.06.050] |
Source
Source(1):