PYRROBUTAMINE
ID: ALA1697849
Max Phase: Unknown
Molecular Formula: C20H22ClN
Molecular Weight: 311.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(C/C(=C\CN2CCCC2)c2ccccc2)cc1
Standard InChI: InChI=1S/C20H22ClN/c21-20-10-8-17(9-11-20)16-19(18-6-2-1-3-7-18)12-15-22-13-4-5-14-22/h1-3,6-12H,4-5,13-16H2/b19-12+
Standard InChI Key: WDYYVNNRTDZKAZ-XDHOZWIPSA-N
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: Yes | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 311.86 | Molecular Weight (Monoisotopic): 311.1441 | AlogP: 5.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.91 | CX LogP: 5.41 | CX LogD: 3.89 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.75 | Np Likeness Score: -0.78 |
References
| 1. Kruhlak NL, Choi SS, Contrera JF, Weaver JL, Willard JM, Hastings KL, Sancilio LF.. (2008) Development of a phospholipidosis database and predictive quantitative structure-activity relationship (QSAR) models., 18 (2): [PMID:20020916] [10.1080/15376510701857262] |
| 2. WHO Anatomical Therapeutic Chemical Classification, |
Source
Source(2):