ID: ALA1525347
Chembl Id: CHEMBL1525347
PubChem CID: 24791318
Max Phase: Preclinical
Molecular Formula: C22H28N6O
Molecular Weight: 392.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1cc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cn1
Standard InChI: InChI=1S/C22H28N6O/c1-2-27-17-19(15-24-27)16-26-12-9-20(10-13-26)28-21(8-11-23-28)25-22(29)14-18-6-4-3-5-7-18/h3-8,11,15,17,20H,2,9-10,12-14,16H2,1H3,(H,25,29)
Standard InChI Key: YPTJTPYJCCXNCC-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 392.51 | Molecular Weight (Monoisotopic): 392.2325 | AlogP: 3.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.04 | CX Basic pKa: 7.58 | CX LogP: 2.10 | CX LogD: 1.70 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -2.35 |
| 1. PubChem BioAssay data set, |
Source(1):
