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ID: ALA2298764
Max Phase: Preclinical
Molecular Formula: C22H28N4O2
Molecular Weight: 380.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cc(C(=O)N/N=C\C=C(/C)CCC=C(C)C)c(=O)c2ccc(C)nc21
Standard InChI: InChI=1S/C22H28N4O2/c1-6-26-14-19(20(27)18-11-10-17(5)24-21(18)26)22(28)25-23-13-12-16(4)9-7-8-15(2)3/h8,10-14H,6-7,9H2,1-5H3,(H,25,28)/b16-12+,23-13-
Standard InChI Key: NPVCCSUPAJCFNM-RYMQJFMGSA-N
Associated Targets(non-human)
Mycolicibacterium smegmatis 8003 Activities
Mycobacteroides chelonae 540 Activities
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Mycobacterium xenopi 84 Activities
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Mycobacterium intracellulare 1532 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: 380.49 | Molecular Weight (Monoisotopic): 380.2212 | AlogP: 4.13 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.73 | CX Basic pKa: 4.72 | CX LogP: 3.55 | CX LogD: 3.55 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.45 | Np Likeness Score: -0.43 |
References
| 1. Bhat MA, Al-Omar MA. (2013) Synthesis, characterization, and in vitro anti-Mycobacterium tuberculosis activity of terpene Schiff bases, 22 (9): [10.1007/s00044-012-0458-3] |
Source
Source(1):