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ID: ALA331009
Max Phase: Preclinical
Molecular Formula: C18H18N2O2
Molecular Weight: 294.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1N=C(c2ccccc2O)CC1c1ccccc1C
Standard InChI: InChI=1S/C18H18N2O2/c1-12-7-3-4-8-14(12)17-11-16(19-20(17)13(2)21)15-9-5-6-10-18(15)22/h3-10,17,22H,11H2,1-2H3
Standard InChI Key: KCLRYBUQDOZUTL-UHFFFAOYSA-N
Associated Targets(Human)
Diamine oxidase 68 Activities
Associated Targets(non-human)
Monoamine oxidase 74 Activities
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Mycolicibacterium smegmatis 8003 Activities
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Mycobacterium tuberculosis 203094 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: 294.35 | Molecular Weight (Monoisotopic): 294.1368 | AlogP: 3.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 52.90 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.68 | CX Basic pKa: 0.92 | CX LogP: 3.11 | CX LogD: 3.09 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.92 | Np Likeness Score: -0.76 |
References
| 1. Manna F, Chimenti F, Bolasco A, Secci D, Bizzarri B, Befani O, Turini P, Mondovi B, Alcaro S, Tafi A.. (2002) Inhibition of amine oxidases activity by 1-acetyl-3,5-diphenyl-4,5-dihydro-(1H)-pyrazole derivatives., 12 (24): [PMID:12443791] [10.1016/s0960-894x(02)00699-6] |
| 2. Shyam M, Verma H, Bhattacharje G, Mukherjee P, Singh S, Kamilya S, Jalani P, Das S, Dasgupta A, Mondal A, Das AK, Singh A, Brucoli F, Bagnéris C, Dickman R, Basavanakatti VN, Naresh Babu P, Sankaran V, Dev A, Sinha BN, Bhakta S, Jayaprakash V.. (2022) Mycobactin Analogues with Excellent Pharmacokinetic Profile Demonstrate Potent Antitubercular Specific Activity and Exceptional Efflux Pump Inhibition., 65 (1.0): [PMID:34981940] [10.1021/acs.jmedchem.1c01349] |
Source
Source(1):