ID: ALA1351799
Chembl Id: CHEMBL1351799
PubChem CID: 6522725
Max Phase: Preclinical
Molecular Formula: C21H15ClN2O5
Molecular Weight: 410.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)NC(=O)C(C#N)=C3C)o2)ccc1Cl
Standard InChI: InChI=1S/C21H15ClN2O5/c1-3-28-21(27)15-8-12(4-6-17(15)22)18-7-5-13(29-18)9-14-11(2)16(10-23)20(26)24-19(14)25/h4-9H,3H2,1-2H3,(H,24,25,26)/b14-9+
Standard InChI Key: WJDZZRSELRBXOP-NTEUORMPSA-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 |
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| Molecular Weight: 410.81 | Molecular Weight (Monoisotopic): 410.0669 | AlogP: 3.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 109.40 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.86 | CX Basic pKa: ┄ | CX LogP: 3.15 | CX LogD: 1.74 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -1.19 |
| 1. PubChem BioAssay data set, |
Source(1):
