ID: ALA1491900
Chembl Id: CHEMBL1491900
PubChem CID: 980080
Max Phase: Preclinical
Molecular Formula: C18H19N5O3S
Molecular Weight: 385.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1ccc(-c2nnc(SCC(=O)NCc3ccco3)n2C)cc1
Standard InChI: InChI=1S/C18H19N5O3S/c1-12(24)20-14-7-5-13(6-8-14)17-21-22-18(23(17)2)27-11-16(25)19-10-15-4-3-9-26-15/h3-9H,10-11H2,1-2H3,(H,19,25)(H,20,24)
Standard InChI Key: OPBRRJPSUCYVIH-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: 385.45 | Molecular Weight (Monoisotopic): 385.1209 | AlogP: 2.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 102.05 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.69 | CX Basic pKa: 1.31 | CX LogP: 1.06 | CX LogD: 1.06 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.61 | Np Likeness Score: -2.61 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
