| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA58521
Max Phase: Preclinical
Molecular Formula: C7H9N
Molecular Weight: 107.16
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): P-Tolylamine
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1ccc(N)cc1
Standard InChI: InChI=1S/C7H9N/c1-6-2-4-7(8)5-3-6/h2-5H,8H2,1H3
Standard InChI Key: RZXMPPFPUUCRFN-UHFFFAOYSA-N
Associated Targets(Human)
Acetylcholinesterase 18204 Activities
Associated Targets(non-human)
Serum albumin 1163 Activities
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Colon 38 Activities
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Small intestine 70 Activities
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Molecule Features
| Natural Product: Yes | 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 107.16 | Molecular Weight (Monoisotopic): 107.0735 | AlogP: 1.58 | #Rotatable Bonds: 0 |
| Polar Surface Area: 26.02 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.99 | CX LogP: 1.66 | CX LogD: 1.66 |
| Aromatic Rings: 1 | Heavy Atoms: 8 | QED Weighted: 0.50 | Np Likeness Score: -0.57 |
References
| 1. Minick DJ, Frenz JH, Patrick MA, Brent DA.. (1988) A comprehensive method for determining hydrophobicity constants by reversed-phase high-performance liquid chromatography., 31 (10): [PMID:3172126] [10.1021/jm00118a010] |
| 2. Cardozo MG, Iimura Y, Sugimoto H, Yamanishi Y, Hopfinger AJ.. (1992) QSAR analyses of the substituted indanone and benzylpiperidine rings of a series of indanone-benzylpiperidine inhibitors of acetylcholinesterase., 35 (3): [PMID:1738151] [10.1021/jm00081a022] |
| 3. Caron G, Ermondi G.. (2005) Calculating virtual log P in the alkane/water system (log P(N)(alk)) and its derived parameters deltalog P(N)(oct-alk) and log D(pH)(alk)., 48 (9): [PMID:15857133] [10.1021/jm048980b] |
| 4. PubChem BioAssay data set, |
| 5. PubChem BioAssay data set, |
| 6. Thijssen HH.. (1977) P-Aminobenzoic acid derivatives as inhibitors of the cell-free H2-pteroate synthesizing system of Escherichia coli., 20 (2): [PMID:319235] [10.1021/jm00212a009] |
| 7. Scherrer RA, Howard SM.. (1977) Use of distribution coefficients in quantitative structure-activity relationships., 20 (1): [PMID:13215] [10.1021/jm00211a010] |
Source
Source(2):