ID: ALA5202893
Max Phase: Preclinical
Molecular Formula: C18H22N6O2S
Molecular Weight: 386.48
Associated Items:
Representations
Canonical SMILES: CN(C)CCCNc1nc2cc([N+](=O)[O-])ccc2nc1NCc1cccs1
Standard InChI: InChI=1S/C18H22N6O2S/c1-23(2)9-4-8-19-17-18(20-12-14-5-3-10-27-14)21-15-7-6-13(24(25)26)11-16(15)22-17/h3,5-7,10-11H,4,8-9,12H2,1-2H3,(H,19,22)(H,20,21)
Standard InChI Key: IFPAIKJTBQOAQT-UHFFFAOYSA-N
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 386.48 | Molecular Weight (Monoisotopic): 386.1525 | AlogP: 3.58 | #Rotatable Bonds: 9 |
| Polar Surface Area: 96.22 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.40 | CX LogP: 3.09 | CX LogD: 1.10 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.33 | Np Likeness Score: -2.10 |
References
| 1. Pal R, Chakraborty J, Mukhopadhyay TK, Kanungo A, Saha R, Chakraborty A, Patra D, Datta A, Dutta S.. (2022) Substituent effect of benzyl moiety in nitroquinoxaline small molecules upon DNA binding: Cumulative destacking of DNA nucleobases leading to histone eviction., 229 [PMID:34802835] [10.1016/j.ejmech.2021.113995] |
Source
Source(1):