ID: ALA1561171
Chembl Id: CHEMBL1561171
PubChem CID: 848736
Max Phase: Preclinical
Molecular Formula: C18H17N5S
Molecular Weight: 335.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(-c2nnc3sc(-c4ccccn4)nn23)cc1
Standard InChI: InChI=1S/C18H17N5S/c1-18(2,3)13-9-7-12(8-10-13)15-20-21-17-23(15)22-16(24-17)14-6-4-5-11-19-14/h4-11H,1-3H3
Standard InChI Key: HNYJEFIKVCVIDI-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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| Molecular Weight: 335.44 | Molecular Weight (Monoisotopic): 335.1205 | AlogP: 4.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.10 | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.55 | Np Likeness Score: -2.36 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source(1):
