ID: ALA1535633
Chembl Id: CHEMBL1535633
PubChem CID: 2261569
Max Phase: Preclinical
Molecular Formula: C21H19N3O8
Molecular Weight: 441.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(OC)c(OC)cc3[N+](=O)[O-])C2=O)cc1
Standard InChI: InChI=1S/C21H19N3O8/c1-4-32-14-7-5-13(6-8-14)23-20(26)15(19(25)22-21(23)27)9-12-10-17(30-2)18(31-3)11-16(12)24(28)29/h5-11H,4H2,1-3H3,(H,22,25,27)/b15-9+
Standard InChI Key: AOBLHCMYBCLMQH-OQLLNIDSSA-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: 441.40 | Molecular Weight (Monoisotopic): 441.1172 | AlogP: 2.68 | #Rotatable Bonds: 7 |
| Polar Surface Area: 137.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.56 | CX Basic pKa: ┄ | CX LogP: 2.49 | CX LogD: 1.62 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: -1.34 |
| 1. PubChem BioAssay data set, |
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