ID: ALA1471212
Chembl Id: CHEMBL1471212
PubChem CID: 1259540
Max Phase: Preclinical
Molecular Formula: C24H31N3O3
Molecular Weight: 409.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N1CCN(c2ccccc2NC(=O)COc2cc(C)ccc2C(C)C)CC1
Standard InChI: InChI=1S/C24H31N3O3/c1-17(2)20-10-9-18(3)15-23(20)30-16-24(29)25-21-7-5-6-8-22(21)27-13-11-26(12-14-27)19(4)28/h5-10,15,17H,11-14,16H2,1-4H3,(H,25,29)
Standard InChI Key: MDBPWUBAVKPIAN-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: 409.53 | Molecular Weight (Monoisotopic): 409.2365 | AlogP: 3.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.45 | CX Basic pKa: 2.12 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.79 | Np Likeness Score: -1.63 |
| 1. PubChem BioAssay data set, |
Source(1):
