ID: ALA3245408
Chembl Id: CHEMBL3245408
PubChem CID: 85960589
Max Phase: Preclinical
Molecular Formula: C18H23N3O2
Molecular Weight: 313.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)c1cccc(OCCCCCOc2ccc(N)cc2)c1
Standard InChI: InChI=1S/C18H23N3O2/c19-15-7-9-16(10-8-15)22-11-2-1-3-12-23-17-6-4-5-14(13-17)18(20)21/h4-10,13H,1-3,11-12,19H2,(H3,20,21)
Standard InChI Key: KNSKWZRGTBIMMP-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: 313.40 | Molecular Weight (Monoisotopic): 313.1790 | AlogP: 3.18 | #Rotatable Bonds: 9 |
| Polar Surface Area: 94.35 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.16 | CX LogP: 2.57 | CX LogD: 0.17 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.29 | Np Likeness Score: -0.45 |
| 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):
