ID: ALA3729551
Chembl Id: CHEMBL3729551
PubChem CID: 56848040
Max Phase: Preclinical
Molecular Formula: C20H16FN3OS
Molecular Weight: 365.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2cnn(C)c2cc1-c1ccc(C(=O)Nc2ccccc2F)s1
Standard InChI: InChI=1S/C20H16FN3OS/c1-12-9-13-11-22-24(2)17(13)10-14(12)18-7-8-19(26-18)20(25)23-16-6-4-3-5-15(16)21/h3-11H,1-2H3,(H,23,25)
Standard InChI Key: ZNPKKPWHPIOPCQ-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: 365.43 | Molecular Weight (Monoisotopic): 365.0998 | AlogP: 5.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.61 | CX Basic pKa: 1.38 | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: -1.86 |
| 1. (2012) Compounds that modulate intracellular calcium, |
Source(1):
