ID: ALA1717508
Chembl Id: CHEMBL1717508
PubChem CID: 659779
Max Phase: Preclinical
Molecular Formula: C27H30N6O3
Molecular Weight: 486.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
Standard InChI: InChI=1S/C27H30N6O3/c1-2-3-10-29-27(34)20(16-28)25-26(31-22-7-5-4-6-21(22)30-25)33-13-11-32(12-14-33)17-19-8-9-23-24(15-19)36-18-35-23/h4-9,15,20H,2-3,10-14,17-18H2,1H3,(H,29,34)
Standard InChI Key: SGMZDYQNFLEUME-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: 486.58 | Molecular Weight (Monoisotopic): 486.2379 | AlogP: 3.20 | #Rotatable Bonds: 8 |
| Polar Surface Area: 103.61 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.40 | CX Basic pKa: 6.86 | CX LogP: 3.75 | CX LogD: 3.64 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.48 | Np Likeness Score: -1.32 |
| 1. PubChem BioAssay data set, |
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