ID: ALA512206
Chembl Id: CHEMBL512206
PubChem CID: 44588450
Max Phase: Preclinical
Molecular Formula: C18H18N4O
Molecular Weight: 306.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)N/N=C/C1=C(Oc2ccccc2)c2ccccc2CC1
Standard InChI: InChI=1S/C18H18N4O/c19-18(20)22-21-12-14-11-10-13-6-4-5-9-16(13)17(14)23-15-7-2-1-3-8-15/h1-9,12H,10-11H2,(H4,19,20,22)/b21-12+
Standard InChI Key: QBFQCTGYUBNAND-CIAFOILYSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 306.37 | Molecular Weight (Monoisotopic): 306.1481 | AlogP: 2.89 | #Rotatable Bonds: 4 |
| 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: 7.17 | CX LogP: 2.75 | CX LogD: 2.55 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.46 | Np Likeness Score: -0.39 |
| 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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