ID: ALA458496
Chembl Id: CHEMBL458496
PubChem CID: 25147764
Max Phase: Preclinical
Molecular Formula: C10H11ClN4
Molecular Weight: 222.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)N/N=C/C=C(\Cl)c1ccccc1
Standard InChI: InChI=1S/C10H11ClN4/c11-9(6-7-14-15-10(12)13)8-4-2-1-3-5-8/h1-7H,(H4,12,13,15)/b9-6-,14-7+
Standard InChI Key: SKTBDZTXCXMFAZ-WLZNRRLWSA-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: 222.68 | Molecular Weight (Monoisotopic): 222.0672 | AlogP: 1.74 | #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: 8.13 | CX LogP: 1.41 | CX LogD: 0.61 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.41 | Np Likeness Score: -0.71 |
| 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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