ID: ALA4068661
Chembl Id: CHEMBL4068661
PubChem CID: 137633284
Max Phase: Preclinical
Molecular Formula: C9H14BrCl2N5
Molecular Weight: 270.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cl.NC(N)=N/C(N)=N/Cc1cccc(Br)c1
Standard InChI: InChI=1S/C9H12BrN5.2ClH/c10-7-3-1-2-6(4-7)5-14-9(13)15-8(11)12;;/h1-4H,5H2,(H6,11,12,13,14,15);2*1H
Standard InChI Key: UFSGEXYUCLNFDW-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: 270.13 | Molecular Weight (Monoisotopic): 269.0276 | AlogP: 0.54 | #Rotatable Bonds: 2 |
| Polar Surface Area: 102.78 | Molecular Species: BASE | HBA: 1 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.97 | CX LogP: 0.82 | CX LogD: -2.55 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.54 | Np Likeness Score: -0.54 |
| 1. Tonelli M, Espinoza S, Gainetdinov RR, Cichero E.. (2017) Novel biguanide-based derivatives scouted as TAAR1 agonists: Synthesis, biological evaluation, ADME prediction and molecular docking studies., 127 [PMID:27823885] [10.1016/j.ejmech.2016.10.058] |
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