ID: ALA1547860
Chembl Id: CHEMBL1547860
PubChem CID: 662273
Max Phase: Preclinical
Molecular Formula: C20H21N5O4
Molecular Weight: 395.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCc1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C20H21N5O4/c1-4-27-19(26)15-10-22-20(25-13(3)7-12(2)24-25)23-18(15)21-9-14-5-6-16-17(8-14)29-11-28-16/h5-8,10H,4,9,11H2,1-3H3,(H,21,22,23)
Standard InChI Key: JFVJOKJRSFPXKS-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: 395.42 | Molecular Weight (Monoisotopic): 395.1594 | AlogP: 2.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 100.39 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.35 | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.64 | Np Likeness Score: -1.68 |
| 1. PubChem BioAssay data set, |
Source(1):
