ID: ALA456598
Chembl Id: CHEMBL456598
PubChem CID: 44588413
Max Phase: Preclinical
Molecular Formula: C11H11ClN4
Molecular Weight: 234.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)N/N=C/C1=C(Cl)c2ccccc2C1
Standard InChI: InChI=1S/C11H11ClN4/c12-10-8(6-15-16-11(13)14)5-7-3-1-2-4-9(7)10/h1-4,6H,5H2,(H4,13,14,16)/b15-6+
Standard InChI Key: OYRANEHEWBHSDB-GIDUJCDVSA-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: 234.69 | Molecular Weight (Monoisotopic): 234.0672 | AlogP: 1.66 | #Rotatable Bonds: 2 |
| 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: 8.22 | CX LogP: 1.41 | CX LogD: 0.54 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.41 | Np Likeness Score: -0.69 |
| 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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