ID: ALA2140785
Chembl Id: CHEMBL2140785
PubChem CID: 53257116
Max Phase: Preclinical
Molecular Formula: C18H20ClFN4S
Molecular Weight: 378.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)cc3F)CC2)c1
Standard InChI: InChI=1S/C18H20ClFN4S/c1-12-9-13(2)21-17(10-12)22-18(25)24-7-5-23(6-8-24)16-4-3-14(19)11-15(16)20/h3-4,9-11H,5-8H2,1-2H3,(H,21,22,25)
Standard InChI Key: CZNUZVKHYUDDIM-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: 378.90 | Molecular Weight (Monoisotopic): 378.1081 | AlogP: 4.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 31.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.48 | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: -2.23 |
| 1. PubChem BioAssay data set, |
Source(1):
