ID: ALA1391287
Chembl Id: CHEMBL1391287
PubChem CID: 661691
Max Phase: Preclinical
Molecular Formula: C23H21N5
Molecular Weight: 367.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(N2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1
Standard InChI: InChI=1S/C23H21N5/c1-2-8-18(9-3-1)27-14-16-28(17-15-27)23-19-10-4-5-11-20(19)25-22(26-23)21-12-6-7-13-24-21/h1-13H,14-17H2
Standard InChI Key: DAWVEGMCMLEXJM-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: 367.46 | Molecular Weight (Monoisotopic): 367.1797 | AlogP: 4.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.69 | CX LogP: 5.59 | CX LogD: 5.59 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -1.56 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. PubChem BioAssay data set, |
Source(1):
