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ID: ALA4442920
Max Phase: Preclinical
Molecular Formula: C11H12BrN
Molecular Weight: 238.13
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCN(C)Cc1ccc(Br)cc1
Standard InChI: InChI=1S/C11H12BrN/c1-3-8-13(2)9-10-4-6-11(12)7-5-10/h1,4-7H,8-9H2,2H3
Standard InChI Key: CZHICGIAKKAMAP-UHFFFAOYSA-N
Associated Targets(Human)
Pyrroline-5-carboxylate reductase 1, mitochondrial 71 Activities
SUM-159-PT 149 Activities
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Monoamine oxidase B 8835 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 238.13 | Molecular Weight (Monoisotopic): 237.0153 | AlogP: 2.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 3.24 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.87 | CX LogP: 2.91 | CX LogD: 2.32 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.73 | Np Likeness Score: -1.50 |
References
| 1. Milne K, Sun J, Zaal EA, Mowat J, Celie PHN, Fish A, Berkers CR, Forlani G, Loayza-Puch F, Jamieson C, Agami R.. (2019) A fragment-like approach to PYCR1 inhibition., 29 (18): [PMID:31362921] [10.1016/j.bmcl.2019.07.047] |
Source
Source(1):