ID: ALA3561932
Chembl Id: CHEMBL3561932
PubChem CID: 49852753
Max Phase: Preclinical
Molecular Formula: C19H22N4O2S
Molecular Weight: 370.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)nc(NC(=S)N2CCN(c3cccc(C(=O)O)c3)CC2)c1
Standard InChI: InChI=1S/C19H22N4O2S/c1-13-10-14(2)20-17(11-13)21-19(26)23-8-6-22(7-9-23)16-5-3-4-15(12-16)18(24)25/h3-5,10-12H,6-9H2,1-2H3,(H,24,25)(H,20,21,26)
Standard InChI Key: OQIWEFKHEHXOJE-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 370.48 | Molecular Weight (Monoisotopic): 370.1463 | AlogP: 2.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.70 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.94 | CX Basic pKa: 4.30 | CX LogP: 3.08 | CX LogD: 1.04 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: -1.67 |
| 1. PubChem BioAssay data set, |
Source(1):
