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ID: ALA2392749
Max Phase: Preclinical
Molecular Formula: C16H21N3O
Molecular Weight: 271.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1cccnc1)NC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C16H21N3O/c20-15(18-14-2-1-3-17-10-14)19-16-7-11-4-12(8-16)6-13(5-11)9-16/h1-3,10-13H,4-9H2,(H2,18,19,20)
Standard InChI Key: ZSCPKWBJJLNNLZ-UHFFFAOYSA-N
Associated Targets(Human)
Epoxide hydratase 3844 Activities
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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Pseudomonas aeruginosa 123386 Activities
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Proteus vulgaris 5823 Activities
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Proteus mirabilis 3894 Activities
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Klebsiella pneumoniae 43867 Activities
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Escherichia coli 133304 Activities
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Burkholderia cepacia 649 Activities
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Acinetobacter 437 Activities
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Bacillus subtilis 32866 Activities
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Streptococcus pneumoniae 31063 Activities
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Streptococcus pyogenes 16140 Activities
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Staphylococcus aureus 210822 Activities
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Enterococcus faecalis 29875 Activities
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Bacillus anthracis 2936 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: 271.36 | Molecular Weight (Monoisotopic): 271.1685 | AlogP: 3.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.02 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.89 | CX Basic pKa: 4.33 | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.87 | Np Likeness Score: -1.51 |
References
| 1. North EJ, Scherman MS, Bruhn DF, Scarborough JS, Maddox MM, Jones V, Grzegorzewicz A, Yang L, Hess T, Morisseau C, Jackson M, McNeil MR, Lee RE.. (2013) Design, synthesis and anti-tuberculosis activity of 1-adamantyl-3-heteroaryl ureas with improved in vitro pharmacokinetic properties., 21 (9): [PMID:23498915] [10.1016/j.bmc.2013.02.028] |
Source
Source(1):