ID: ALA2141941
Chembl Id: CHEMBL2141941
PubChem CID: 49852715
Max Phase: Preclinical
Molecular Formula: C18H22N4S
Molecular Weight: 326.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(N2CCN(C(=S)Nc3cc(C)ccn3)CC2)cc1
Standard InChI: InChI=1S/C18H22N4S/c1-14-3-5-16(6-4-14)21-9-11-22(12-10-21)18(23)20-17-13-15(2)7-8-19-17/h3-8,13H,9-12H2,1-2H3,(H,19,20,23)
Standard InChI Key: XIUYPRONNGIJJT-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: 326.47 | Molecular Weight (Monoisotopic): 326.1565 | AlogP: 3.22 | #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: 4.11 | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -1.86 |
| 1. PubChem BioAssay data set, |
Source(1):
