ID: ALA3245410
Chembl Id: CHEMBL3245410
PubChem CID: 10382641
Max Phase: Preclinical
Molecular Formula: C21H28N2O2
Molecular Weight: 340.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)c1ccc(OCCCCCCCCOc2ccccc2)cc1
Standard InChI: InChI=1S/C21H28N2O2/c22-21(23)18-12-14-20(15-13-18)25-17-9-4-2-1-3-8-16-24-19-10-6-5-7-11-19/h5-7,10-15H,1-4,8-9,16-17H2,(H3,22,23)
Standard InChI Key: AIXDOLKTSATPBI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 340.47 | Molecular Weight (Monoisotopic): 340.2151 | AlogP: 4.77 | #Rotatable Bonds: 12 |
| Polar Surface Area: 68.33 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.83 | CX LogP: 4.74 | CX LogD: 2.32 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.33 | Np Likeness Score: -0.25 |
| 1. Parrish RF, Straus JW, Paulson JD, Polakoski KL, Tidwell RR, Geratz JD, Stevens FM.. (1978) Structure-activity relationships for the inhibition of acrosin by benzamidine derivatives., 21 (11): [PMID:722718] [10.1021/jm00209a008] |
Source(1):
