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N-(4-bromobenzyl)-N-methylbut-3-yn-2-amine
ID: ALA4544449
Chembl Id: CHEMBL4544449
PubChem CID: 155553261
Max Phase: Preclinical
Molecular Formula: C12H14BrN
Molecular Weight: 252.16
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: C#CC(C)N(C)Cc1ccc(Br)cc1
Standard InChI: InChI=1S/C12H14BrN/c1-4-10(2)14(3)9-11-5-7-12(13)8-6-11/h1,5-8,10H,9H2,2-3H3
Standard InChI Key: SBYUNPNYNCAPLF-UHFFFAOYSA-N
Associated Targets(Human)
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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Calculated Properties
Molecular Weight: 252.16 | Molecular Weight (Monoisotopic): 251.0310 | AlogP: 2.90 | #Rotatable Bonds: 3 |
Polar Surface Area: 3.24 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 8.17 | CX LogP: 3.33 | CX LogD: 2.49 |
Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.75 | Np Likeness Score: -0.84 |
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] |