ID: ALA4744205
Max Phase: Preclinical
Molecular Formula: C24H33ClN8O4
Molecular Weight: 496.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cn1C.Cl
Standard InChI: InChI=1S/C24H32N8O4.ClH/c1-29(2)8-6-7-25-22(34)19-10-17(13-31(19)4)27-24(36)21-11-18(14-32(21)5)28-23(35)20-9-16(26-15-33)12-30(20)3;/h9-15H,6-8H2,1-5H3,(H,25,34)(H,26,33)(H,27,36)(H,28,35);1H
Standard InChI Key: KMVBLWGSHPYXSS-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: 496.57 | Molecular Weight (Monoisotopic): 496.2547 | AlogP: 1.46 | #Rotatable Bonds: 11 |
| Polar Surface Area: 134.43 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.30 | CX LogP: 0.17 | CX LogD: -1.72 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.24 | Np Likeness Score: -0.65 |
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):