ID: ALA3728323
Chembl Id: CHEMBL3728323
PubChem CID: 56848398
Max Phase: Preclinical
Molecular Formula: C18H11F2N3OS2
Molecular Weight: 387.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2scnc2cc1-c1cnc(NC(=O)c2c(F)cccc2F)s1
Standard InChI: InChI=1S/C18H11F2N3OS2/c1-9-5-14-13(22-8-25-14)6-10(9)15-7-21-18(26-15)23-17(24)16-11(19)3-2-4-12(16)20/h2-8H,1H3,(H,21,23,24)
Standard InChI Key: OOAARYDDNHOJTD-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: 387.44 | Molecular Weight (Monoisotopic): 387.0312 | AlogP: 5.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.61 | CX Basic pKa: 2.31 | CX LogP: 4.99 | CX LogD: 4.99 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -1.98 |
| 1. (2012) Compounds that modulate intracellular calcium, |
Source(1):
