ID: ALA459968
Chembl Id: CHEMBL459968
PubChem CID: 44588452
Max Phase: Preclinical
Molecular Formula: C14H13ClN4
Molecular Weight: 272.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)N/N=C/C=C(\Cl)c1cccc2ccccc12
Standard InChI: InChI=1S/C14H13ClN4/c15-13(8-9-18-19-14(16)17)12-7-3-5-10-4-1-2-6-11(10)12/h1-9H,(H4,16,17,19)/b13-8-,18-9+
Standard InChI Key: CEYAJPAEDXAJRR-ZOVJZTDSSA-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: 272.74 | Molecular Weight (Monoisotopic): 272.0829 | AlogP: 2.89 | #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: 7.49 | CX LogP: 2.40 | CX LogD: 2.06 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.46 | Np Likeness Score: -0.73 |
| 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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