ID: ALA2131509
Chembl Id: CHEMBL2131509
PubChem CID: 53257167
Max Phase: Preclinical
Molecular Formula: C17H18Cl2N4S
Molecular Weight: 381.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccnc(NC(=S)N2CCN(c3cccc(Cl)c3Cl)CC2)c1
Standard InChI: InChI=1S/C17H18Cl2N4S/c1-12-5-6-20-15(11-12)21-17(24)23-9-7-22(8-10-23)14-4-2-3-13(18)16(14)19/h2-6,11H,7-10H2,1H3,(H,20,21,24)
Standard InChI Key: DCDKZJBLVTVJFM-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: 381.33 | Molecular Weight (Monoisotopic): 380.0629 | AlogP: 4.22 | #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: 3.74 | CX LogP: 5.05 | CX LogD: 5.05 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: -1.94 |
| 1. PubChem BioAssay data set, |
Source(1):
