ID: ALA4762646
Chembl Id: CHEMBL4762646
PubChem CID: 162659349
Max Phase: Preclinical
Molecular Formula: C15H14Cl2N4O
Molecular Weight: 300.75
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@@H](c1cccc(C#N)c1)n1cc(Cl)cc(C(N)=O)c1=N.Cl
Standard InChI: InChI=1S/C15H13ClN4O.ClH/c1-9(11-4-2-3-10(5-11)7-17)20-8-12(16)6-13(14(20)18)15(19)21;/h2-6,8-9,18H,1H3,(H2,19,21);1H/t9-;/m0./s1
Standard InChI Key: XUCZRJDRBBJCTE-FVGYRXGTSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
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| Molecular Weight: 300.75 | Molecular Weight (Monoisotopic): 300.0778 | AlogP: 2.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 95.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.44 | CX LogP: 1.69 | CX LogD: 0.63 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.91 | Np Likeness Score: -1.40 |
| 1. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
| 2. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
| 3. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
| 4. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
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