ID: ALA460174
Chembl Id: CHEMBL460174
PubChem CID: 25147765
Max Phase: Preclinical
Molecular Formula: C11H13ClN4
Molecular Weight: 236.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(/C=N/NC(=N)N)=C(/Cl)c1ccccc1
Standard InChI: InChI=1S/C11H13ClN4/c1-8(7-15-16-11(13)14)10(12)9-5-3-2-4-6-9/h2-7H,1H3,(H4,13,14,16)/b10-8-,15-7+
Standard InChI Key: VCLKKKYMLVHJES-SRTZDBFQSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 236.71 | Molecular Weight (Monoisotopic): 236.0829 | AlogP: 2.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.18 | CX LogP: 1.81 | CX LogD: 0.97 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.43 | Np Likeness Score: -0.56 |
| 1. LaFrate AL, Gunther JR, Carlson KE, Katzenellenbogen JA.. (2008) Synthesis and biological evaluation of guanylhydrazone coactivator binding inhibitors for the estrogen receptor., 16 (23): [PMID:18976929] [10.1016/j.bmc.2008.10.007] |
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