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ID: ALA3229239
Max Phase: Preclinical
Molecular Formula: C4H13ClN2
Molecular Weight: 88.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N[14CH2]CC[14CH2]N
Standard InChI: InChI=1S/C4H12N2.ClH/c5-3-1-2-4-6;/h1-6H2;1H/i3+2,4+2;
Standard InChI Key: BPHGMWVJJCWDPB-MZCPDTSISA-N
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: 88.15 | Molecular Weight (Monoisotopic): 88.1000 | AlogP: -0.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.04 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.51 | CX LogP: -0.85 | CX LogD: -6.05 |
| Aromatic Rings: 0 | Heavy Atoms: 6 | QED Weighted: 0.46 | Np Likeness Score: 0.57 |
References
| 1. Huang CC, Korn N, Counsell RE.. (1979) Potential organ- or tumor-imaging agents. 18. Radioiodinated diamines and bisquaternaries., 22 (4): [PMID:430482] [10.1021/jm00190a018] |
