ID: ALA1707389
Chembl Id: CHEMBL1707389
Cas Number: 578003-02-8
PubChem CID: 1980396
Max Phase: Preclinical
Molecular Formula: C23H20N4O2
Molecular Weight: 384.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-c2nn(CCC(=O)Nc3cccnc3)c(=O)c3ccccc23)cc1
Standard InChI: InChI=1S/C23H20N4O2/c1-16-8-10-17(11-9-16)22-19-6-2-3-7-20(19)23(29)27(26-22)14-12-21(28)25-18-5-4-13-24-15-18/h2-11,13,15H,12,14H2,1H3,(H,25,28)
Standard InChI Key: ORJXXQPPZUJJOK-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: 384.44 | Molecular Weight (Monoisotopic): 384.1586 | AlogP: 3.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 76.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.42 | CX Basic pKa: 4.38 | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.91 |
| 1. PubChem BioAssay data set, |
Source(1):
