ID: ALA1985321
Chembl Id: CHEMBL1985321
Cas Number: 847179-05-9
PubChem CID: 664440
Max Phase: Preclinical
Molecular Formula: C26H21N5O5
Molecular Weight: 483.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccnc1
Standard InChI: InChI=1S/C26H21N5O5/c1-3-35-26(34)20-13-19-22(28-21-16(2)7-5-11-30(21)25(19)33)31(15-18-9-6-12-36-18)23(20)29-24(32)17-8-4-10-27-14-17/h4-14H,3,15H2,1-2H3/b29-23+
Standard InChI Key: RHHKQOLQAYBWPZ-BYNJWEBRSA-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: 483.48 | Molecular Weight (Monoisotopic): 483.1543 | AlogP: 2.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 121.06 | Molecular Species: NEUTRAL | HBA: 9 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.71 | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -1.76 |
| 1. PubChem BioAssay data set, |
Source(1):
