ID: ALA3359649
Chembl Id: CHEMBL3359649
Max Phase: Preclinical
Molecular Formula: C16H16BrN3OS
Molecular Weight: 297.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Br.OCC/N=c1/nc(-c2ccccc2)n(-c2ccccc2)s1
Standard InChI: InChI=1S/C16H15N3OS.BrH/c20-12-11-17-16-18-15(13-7-3-1-4-8-13)19(21-16)14-9-5-2-6-10-14;/h1-10,20H,11-12H2;1H/b17-16-;
Standard InChI Key: VLVQVWAXLWYNNK-XYJRJTJESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 297.38 | Molecular Weight (Monoisotopic): 297.0936 | AlogP: 2.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.41 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.09 | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -0.54 |
| 1. García AM, Brea J, Morales-García JA, Perez DI, González A, Alonso-Gil S, Gracia-Rubio I, Ros-Simó C, Conde S, Cadavid MI, Loza MI, Perez-Castillo A, Valverde O, Martinez A, Gil C.. (2014) Modulation of cAMP-specific PDE without emetogenic activity: new sulfide-like PDE7 inhibitors., 57 (20): [PMID:25264825] [10.1021/jm501090m] |
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