ID: ALA2135514
Chembl Id: CHEMBL2135514
PubChem CID: 49853186
Max Phase: Preclinical
Molecular Formula: C16H20N6S
Molecular Weight: 328.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)nc(NC(=S)N2CCN(c3cnccn3)CC2)c1
Standard InChI: InChI=1S/C16H20N6S/c1-12-9-13(2)19-14(10-12)20-16(23)22-7-5-21(6-8-22)15-11-17-3-4-18-15/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,23)
Standard InChI Key: JQXMYNCUMBWAPG-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: 328.45 | Molecular Weight (Monoisotopic): 328.1470 | AlogP: 2.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 57.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.48 | CX LogP: 2.13 | CX LogD: 2.13 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: -2.28 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
