ID: ALA1975583
Chembl Id: CHEMBL1975583
PubChem CID: 6887243
Max Phase: Preclinical
Molecular Formula: C20H21N3O5
Molecular Weight: 383.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(/C=N/NC(=O)c2cc3c(OC)c(OC)ccc3[nH]2)c1OC
Standard InChI: InChI=1S/C20H21N3O5/c1-25-16-7-5-6-12(18(16)27-3)11-21-23-20(24)15-10-13-14(22-15)8-9-17(26-2)19(13)28-4/h5-11,22H,1-4H3,(H,23,24)/b21-11+
Standard InChI Key: RKSQGNNQXZLBHE-SRZZPIQSSA-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: 383.40 | Molecular Weight (Monoisotopic): 383.1481 | AlogP: 2.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 94.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.23 | CX Basic pKa: 0.95 | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.48 | Np Likeness Score: -0.91 |
| 1. PubChem BioAssay data set, |
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