ID: ALA4549657
Chembl Id: CHEMBL4549657
PubChem CID: 551006
Max Phase: Preclinical
Molecular Formula: C19H26N2O2
Molecular Weight: 314.43
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COCc1cc(CN(C)C2CCCCC2)c(O)c2ncccc12
Standard InChI: InChI=1S/C19H26N2O2/c1-21(16-7-4-3-5-8-16)12-14-11-15(13-23-2)17-9-6-10-20-18(17)19(14)22/h6,9-11,16,22H,3-5,7-8,12-13H2,1-2H3
Standard InChI Key: IBWXDFGYACXPDP-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 314.43 | Molecular Weight (Monoisotopic): 314.1994 | AlogP: 3.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 45.59 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.33 | CX Basic pKa: 10.79 | CX LogP: 2.12 | CX LogD: 1.87 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.91 | Np Likeness Score: -0.80 |
| 1. (2016) Small molecules inhibiting oncoprotein Myc, |
Source(1):
