ID: ALA1353885
Chembl Id: CHEMBL1353885
PubChem CID: 663159
Max Phase: Preclinical
Molecular Formula: C20H23N5O2
Molecular Weight: 365.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NCCc1ccccc1
Standard InChI: InChI=1S/C20H23N5O2/c1-4-27-19(26)17-13-22-20(25-15(3)12-14(2)24-25)23-18(17)21-11-10-16-8-6-5-7-9-16/h5-9,12-13H,4,10-11H2,1-3H3,(H,21,22,23)
Standard InChI Key: UGUJZAWHOMKOAE-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: 365.44 | Molecular Weight (Monoisotopic): 365.1852 | AlogP: 3.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 81.93 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.35 | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -1.84 |
| 1. PubChem BioAssay data set, |
Source(1):
