ID: ALA1587839
Chembl Id: CHEMBL1587839
PubChem CID: 24819493
Max Phase: Preclinical
Molecular Formula: C9H7Cl2N5O
Molecular Weight: 272.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1cc(Cl)ccc1Cl)Nn1cnnc1
Standard InChI: InChI=1S/C9H7Cl2N5O/c10-6-1-2-7(11)8(3-6)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
Standard InChI Key: JKMQFAATPXZCJX-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: 272.10 | Molecular Weight (Monoisotopic): 271.0028 | AlogP: 2.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.48 | CX Basic pKa: 1.19 | CX LogP: 0.75 | CX LogD: 0.75 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.88 | Np Likeness Score: -2.36 |
| 1. PubChem BioAssay data set, |
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