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ID: ALA2298767
Max Phase: Preclinical
Molecular Formula: C25H31N3O
Molecular Weight: 389.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C\C=N/NC(=O)c1ccccc1Nc1cccc(C)c1C
Standard InChI: InChI=1S/C25H31N3O/c1-18(2)10-8-11-19(3)16-17-26-28-25(29)22-13-6-7-14-24(22)27-23-15-9-12-20(4)21(23)5/h6-7,9-10,12-17,27H,8,11H2,1-5H3,(H,28,29)/b19-16-,26-17-
Standard InChI Key: GACXMERGZOJJQC-FAWKIMKJSA-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: 389.54 | Molecular Weight (Monoisotopic): 389.2467 | AlogP: 6.46 | #Rotatable Bonds: 8 |
| Polar Surface Area: 53.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.79 | CX Basic pKa: 2.82 | CX LogP: 7.71 | CX LogD: 7.71 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.31 | Np Likeness Score: -0.32 |
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):