ID: ALA1572144
Chembl Id: CHEMBL1572144
PubChem CID: 2851142
Max Phase: Preclinical
Molecular Formula: C17H20ClN5O
Molecular Weight: 309.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C2N=C(N)N=C(N)N2c2ccc(C)cc2)cc1.Cl
Standard InChI: InChI=1S/C17H19N5O.ClH/c1-11-3-7-13(8-4-11)22-15(20-16(18)21-17(22)19)12-5-9-14(23-2)10-6-12;/h3-10,15H,1-2H3,(H4,18,19,20,21);1H
Standard InChI Key: AOLBIEBGDTWLQZ-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: 309.37 | Molecular Weight (Monoisotopic): 309.1590 | AlogP: 2.15 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.13 | CX LogP: 2.92 | CX LogD: 2.13 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.91 | Np Likeness Score: -0.44 |
| 1. PubChem BioAssay data set, |
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