ID: ALA1581582
Chembl Id: CHEMBL1581582
PubChem CID: 1947235
Max Phase: Preclinical
Molecular Formula: C23H29N3O2
Molecular Weight: 379.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)CCNC(=O)c1[nH]c2ccc(OCc3ccccc3)cc2c1C
Standard InChI: InChI=1S/C23H29N3O2/c1-4-26(5-2)14-13-24-23(27)22-17(3)20-15-19(11-12-21(20)25-22)28-16-18-9-7-6-8-10-18/h6-12,15,25H,4-5,13-14,16H2,1-3H3,(H,24,27)
Standard InChI Key: KAIBCJOELXAENF-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: 379.50 | Molecular Weight (Monoisotopic): 379.2260 | AlogP: 4.13 | #Rotatable Bonds: 9 |
| Polar Surface Area: 57.36 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.04 | CX LogP: 3.88 | CX LogD: 2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.59 | Np Likeness Score: -1.24 |
| 1. PubChem BioAssay data set, |
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