ID: ALA4172977
Chembl Id: CHEMBL4172977
PubChem CID: 78673861
Max Phase: Preclinical
Molecular Formula: C14H21BrN2O
Molecular Weight: 313.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)NCCCNC(=O)c1cccc(Br)c1
Standard InChI: InChI=1S/C14H21BrN2O/c1-14(2,3)17-9-5-8-16-13(18)11-6-4-7-12(15)10-11/h4,6-7,10,17H,5,8-9H2,1-3H3,(H,16,18)
Standard InChI Key: XUFUVCIZFNREBI-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 313.24 | Molecular Weight (Monoisotopic): 312.0837 | AlogP: 2.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.13 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.53 | CX LogP: 2.57 | CX LogD: -0.31 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: -1.28 |
| 1. Teske KA, Hadden MK.. (2017) Methyllysine binding domains: Structural insight and small molecule probe development., 136 [PMID:28478342] [10.1016/j.ejmech.2017.04.047] |
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