ID: ALA4758715
Max Phase: Preclinical
Molecular Formula: C23H31ClN8O5
Molecular Weight: 498.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])cn3C)cn2C)cn1C.Cl
Standard InChI: InChI=1S/C23H30N8O5.ClH/c1-27(2)8-6-7-24-21(32)18-9-15(12-28(18)3)25-22(33)19-10-16(13-29(19)4)26-23(34)20-11-17(31(35)36)14-30(20)5;/h9-14H,6-8H2,1-5H3,(H,24,32)(H,25,33)(H,26,34);1H
Standard InChI Key: HUPDDIXFGOHDJZ-UHFFFAOYSA-N
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 498.54 | Molecular Weight (Monoisotopic): 498.2339 | AlogP: 1.80 | #Rotatable Bonds: 10 |
| Polar Surface Area: 148.47 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 0.92 | CX LogD: -0.97 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.22 | Np Likeness Score: -1.00 |
References
| 1. Kumari S,Carmona AV,Tiwari AK,Trippier PC. (2020) Amide Bond Bioisosteres: Strategies, Synthesis, and Successes., 63 (21.0): [PMID:32686940] [10.1021/acs.jmedchem.0c00530] |
Source
Source(1):