ID: ALA456393
Chembl Id: CHEMBL456393
PubChem CID: 44588412
Max Phase: Preclinical
Molecular Formula: C13H15ClN4
Molecular Weight: 262.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CC(/C=N/NC(=N)N)=C(Cl)c2ccccc21
Standard InChI: InChI=1S/C13H15ClN4/c1-8-6-9(7-17-18-13(15)16)12(14)11-5-3-2-4-10(8)11/h2-5,7-8H,6H2,1H3,(H4,15,16,18)/b17-7+
Standard InChI Key: WNEXOQJQUPAFLN-REZTVBANSA-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: 262.74 | Molecular Weight (Monoisotopic): 262.0985 | AlogP: 2.61 | #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: 8.04 | CX LogP: 2.15 | CX LogD: 1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.44 | Np Likeness Score: -0.31 |
| 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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