ID: ALA1414321
Chembl Id: CHEMBL1414321
PubChem CID: 2942295
Max Phase: Preclinical
Molecular Formula: C17H22ClN3O2S
Molecular Weight: 367.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(Cl)cccc1N=C(S)N1CCN(C(=O)C2CCCO2)CC1
Standard InChI: InChI=1S/C17H22ClN3O2S/c1-12-13(18)4-2-5-14(12)19-17(24)21-9-7-20(8-10-21)16(22)15-6-3-11-23-15/h2,4-5,15H,3,6-11H2,1H3,(H,19,24)
Standard InChI Key: MVPCNOUXPUVTFY-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: 367.90 | Molecular Weight (Monoisotopic): 367.1121 | AlogP: 2.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.14 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -0.18 | CX Basic pKa: 14.46 | CX LogP: 4.52 | CX LogD: 4.52 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.50 | Np Likeness Score: -1.08 |
| 1. PubChem BioAssay data set, |
Source(1):
