ID: ALA3134133
Max Phase: Preclinical
Molecular Formula: C20H31N3
Molecular Weight: 313.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cc(N2CCC(N3CCCC3)CC2)ccc1CN1CCCC1
Standard InChI: InChI=1S/C20H31N3/c1-2-12-21(11-1)17-18-5-7-19(8-6-18)23-15-9-20(10-16-23)22-13-3-4-14-22/h5-8,20H,1-4,9-17H2
Standard InChI Key: MRGOJZLGSVQQIT-UHFFFAOYSA-N
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 313.49 | Molecular Weight (Monoisotopic): 313.2518 | AlogP: 3.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 9.72 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.16 | CX LogP: 2.86 | CX LogD: -1.77 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -1.31 |
References
| 1. Camerino MA, Zhong N, Dong A, Dickson BM, James LI, Baughman BM, Norris JL, Kireev DB, Janzen WP, Arrowsmith CH, Frye SV.. (2013) The structure-activity relationships of L3MBTL3 inhibitors: flexibility of the dimer interface., 4 (11): [PMID:24466405] [10.1039/c3md00197k] |
Source
Source(1):