ID: ALA2134353
Chembl Id: CHEMBL2134353
PubChem CID: 49853233
Max Phase: Preclinical
Molecular Formula: C18H20N6S2
Molecular Weight: 384.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)nc(NC(=S)N2CCN(c3ncnc4sccc34)CC2)c1
Standard InChI: InChI=1S/C18H20N6S2/c1-12-9-13(2)21-15(10-12)22-18(25)24-6-4-23(5-7-24)16-14-3-8-26-17(14)20-11-19-16/h3,8-11H,4-7H2,1-2H3,(H,21,22,25)
Standard InChI Key: YZTMRTLBFAUZDD-UHFFFAOYSA-N
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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: 384.53 | Molecular Weight (Monoisotopic): 384.1191 | AlogP: 3.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.59 | CX LogP: 3.89 | CX LogD: 3.89 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -2.41 |
| 1. PubChem BioAssay data set, |
Source(1):
