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ID: ALA4098612
Max Phase: Preclinical
Molecular Formula: C20H29ClN4
Molecular Weight: 360.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(Cc2c(CC3CCCCC3)[nH]c3ccnc(Cl)c23)CC1
Standard InChI: InChI=1S/C20H29ClN4/c1-24-9-11-25(12-10-24)14-16-18(13-15-5-3-2-4-6-15)23-17-7-8-22-20(21)19(16)17/h7-8,15,23H,2-6,9-14H2,1H3
Standard InChI Key: NJZJHBRPSKJDOX-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 360.93 | Molecular Weight (Monoisotopic): 360.2081 | AlogP: 4.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.17 | CX Basic pKa: 7.91 | CX LogP: 3.79 | CX LogD: 3.16 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -0.79 |
References
| 1. Jose G, Suresha Kumara TH, Sowmya HBV, Sriram D, Guru Row TN, Hosamani AA, More SS, Janardhan B, Harish BG, Telkar S, Ravikumar YS.. (2017) Synthesis, molecular docking, antimycobacterial and antimicrobial evaluation of new pyrrolo[3,2-c]pyridine Mannich bases., 131 [PMID:28340368] [10.1016/j.ejmech.2017.03.015] |
