ID: ALA1565369
Chembl Id: CHEMBL1565369
Cas Number: 850935-98-7
PubChem CID: 2051205
Max Phase: Preclinical
Molecular Formula: C21H20N4O4S
Molecular Weight: 424.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1nnc(C2CC2)o1)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
Standard InChI: InChI=1S/C21H20N4O4S/c26-19(22-21-24-23-20(29-21)16-7-8-16)15-9-11-17(12-10-15)30(27,28)25-13-3-5-14-4-1-2-6-18(14)25/h1-2,4,6,9-12,16H,3,5,7-8,13H2,(H,22,24,26)
Standard InChI Key: HIJRXVCKOPPSKV-UHFFFAOYSA-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: 424.48 | Molecular Weight (Monoisotopic): 424.1205 | AlogP: 3.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.28 | CX Basic pKa: ┄ | CX LogP: 2.83 | CX LogD: 2.78 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.67 | Np Likeness Score: -2.02 |
| 1. PubChem BioAssay data set, |
Source(1):
