ID: ALA508968
Chembl Id: CHEMBL508968
PubChem CID: 44588453
Max Phase: Preclinical
Molecular Formula: C13H15ClN4
Molecular Weight: 262.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C(=N\NC(=N)N)C1=C(Cl)c2ccccc2CC1
Standard InChI: InChI=1S/C13H15ClN4/c1-8(17-18-13(15)16)10-7-6-9-4-2-3-5-11(9)12(10)14/h2-5H,6-7H2,1H3,(H4,15,16,18)/b17-8+
Standard InChI Key: KJCSVPUXPQZTHX-CAOOACKPSA-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: 2.44 | #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: 8.13 | CX LogP: 2.35 | CX LogD: 1.55 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.44 | Np Likeness Score: -0.51 |
| 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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