ID: ALA2141764
Chembl Id: CHEMBL2141764
PubChem CID: 49852812
Max Phase: Preclinical
Molecular Formula: C19H21N5S2
Molecular Weight: 383.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)nc(NC(=S)N2CCN(c3nc4ccccc4s3)CC2)c1
Standard InChI: InChI=1S/C19H21N5S2/c1-13-11-14(2)20-17(12-13)22-18(25)23-7-9-24(10-8-23)19-21-15-5-3-4-6-16(15)26-19/h3-6,11-12H,7-10H2,1-2H3,(H,20,22,25)
Standard InChI Key: JRXBFELAQZGIEQ-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: 383.55 | Molecular Weight (Monoisotopic): 383.1238 | AlogP: 3.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.49 | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -2.37 |
| 1. PubChem BioAssay data set, |
Source(1):
