ID: ALA456106
Chembl Id: CHEMBL456106
PubChem CID: 44588410
Max Phase: Preclinical
Molecular Formula: C13H15ClN4O
Molecular Weight: 278.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(c1)CCC(/C=N/NC(=N)N)=C2Cl
Standard InChI: InChI=1S/C13H15ClN4O/c1-19-10-4-5-11-8(6-10)2-3-9(12(11)14)7-17-18-13(15)16/h4-7H,2-3H2,1H3,(H4,15,16,18)/b17-7+
Standard InChI Key: BJMWPRRFAIGLLQ-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: 278.74 | Molecular Weight (Monoisotopic): 278.0934 | AlogP: 2.06 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.84 | CX LogP: 1.70 | CX LogD: 1.13 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.45 | Np Likeness Score: -0.34 |
| 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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