ID: ALA2131592
Chembl Id: CHEMBL2131592
PubChem CID: 49853096
Max Phase: Preclinical
Molecular Formula: C22H24N4S
Molecular Weight: 376.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)nc(NC(=S)N2CCN(c3ccc4ccccc4c3)CC2)c1
Standard InChI: InChI=1S/C22H24N4S/c1-16-13-17(2)23-21(14-16)24-22(27)26-11-9-25(10-12-26)20-8-7-18-5-3-4-6-19(18)15-20/h3-8,13-15H,9-12H2,1-2H3,(H,23,24,27)
Standard InChI Key: RUGBZCTWKBEUNI-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: 376.53 | Molecular Weight (Monoisotopic): 376.1722 | AlogP: 4.37 | #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: 4.52 | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.63 |
| 1. PubChem BioAssay data set, |
Source(1):
