ID: ALA1465049
Chembl Id: CHEMBL1465049
PubChem CID: 833990
Max Phase: Preclinical
Molecular Formula: C20H19NO2
Molecular Weight: 305.38
Molecule Type: Small molecule
Associated Items:
Synonyms: 4-({[2-(Benzyloxy)Phenyl]Methyl}Amino)Phenol | 4-{[2-(benzyloxy)benzyl]amino}phenol|4-[(2-phenylmethoxyphenyl)methylamino]phenol|MLS000704391|SMR000231540|4-({[2-(Benzyloxy)Phenyl]Methyl}Amino)Phenol|cid_833990|CHEMBL1465049|SCHEMBL17653296|BDBM33154|4-[(2-benzoxybenzyl)amino]phenol|HMS1804O21|HMS2553N22|AKOS001481719|NCGC00101583-01|NCGC00101583-02|PD095993|UNM-0000306220|UNM000011096101
Canonical SMILES: Oc1ccc(NCc2ccccc2OCc2ccccc2)cc1
Standard InChI: InChI=1S/C20H19NO2/c22-19-12-10-18(11-13-19)21-14-17-8-4-5-9-20(17)23-15-16-6-2-1-3-7-16/h1-13,21-22H,14-15H2
Standard InChI Key: ZLPWCJQFEROJQN-UHFFFAOYSA-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 |
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| Molecular Weight: 305.38 | Molecular Weight (Monoisotopic): 305.1416 | AlogP: 4.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 41.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.34 | CX Basic pKa: 5.21 | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.65 | Np Likeness Score: -0.68 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Nuth M, Huang L, Saw YL, Schormann N, Chattopadhyay D, Ricciardi RP.. (2011) Identification of inhibitors that block vaccinia virus infection by targeting the DNA synthesis processivity factor D4., 54 (9): [PMID:21438571] [10.1021/jm101554k] |
| 4. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box, [10.6019/CHEMBL4513161] |
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