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ID: ALA3893265
PubChem CID: 72189861
Max Phase: Preclinical
Molecular Formula: C13H17FN2O2
Molecular Weight: 252.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C(=O)c1ccc(OC/C(=C\F)CN)cc1
Standard InChI: InChI=1S/C13H17FN2O2/c1-16(2)13(17)11-3-5-12(6-4-11)18-9-10(7-14)8-15/h3-7H,8-9,15H2,1-2H3/b10-7-
Standard InChI Key: RAUQFKCSBYGQDG-YFHOEESVSA-N
Molfile:
RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 3.6331 -3.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5548 -3.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -0.9049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 1.4977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 0.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2003 1.4932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4990 0.7409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4980 -0.4591 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2060 2.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2472 3.5907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 12 15 1 0 15 16 1 0 9 17 1 0 17 18 2 0 18 6 1 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Molecular Weight: 252.29 | Molecular Weight (Monoisotopic): 252.1274 | AlogP: 1.58 | #Rotatable Bonds: 5 |
Polar Surface Area: 55.56 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 9.30 | CX LogP: 0.56 | CX LogD: -1.32 |
Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -1.05 |
1. (2016) Substituted 3-haloallylamine inhibitors of ASSAO and uses thereof, |
Source(1):