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3-(4-(3-fulorophenyl)phenyl)-1-(pyrrolidin-1-yl)propan-1-one
ID: ALA4474041
PubChem CID: 155536576
Max Phase: Preclinical
Molecular Formula: C19H20FNO
Molecular Weight: 297.37
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(CCc1ccc(-c2cccc(F)c2)cc1)N1CCCC1
Standard InChI: InChI=1S/C19H20FNO/c20-18-5-3-4-17(14-18)16-9-6-15(7-10-16)8-11-19(22)21-12-1-2-13-21/h3-7,9-10,14H,1-2,8,11-13H2
Standard InChI Key: NFOGOSDSYZEKLW-UHFFFAOYSA-N
Molfile:
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
18.4985 -9.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7908 -8.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0830 -9.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3753 -8.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6676 -9.1790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3753 -7.9532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.9177 -8.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3708 -9.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7795 -10.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5787 -9.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4955 -9.9972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2024 -10.4057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9110 -9.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9084 -9.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2010 -8.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6182 -10.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6180 -11.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3254 -11.6306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0335 -11.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0298 -10.3996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3218 -9.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3261 -12.4478 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 2 0
5 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 5 1 0
1 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 1 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 16 1 0
13 16 1 0
18 22 1 0
M END
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Calculated Properties
Molecular Weight: 297.37 | Molecular Weight (Monoisotopic): 297.1529 | AlogP: 4.05 | #Rotatable Bonds: 4 |
Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.89 | CX LogD: 3.89 |
Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.83 | Np Likeness Score: -1.16 |
References
1. Zhou P, Xiang L, Zhao D, Ren J, Qiu Y, Li Y.. (2019) Synthesis, biological evaluation, and structure activity relationship (SAR) study of pyrrolidine amide derivatives as N-acylethanolamine acid amidase (NAAA) inhibitors., 10 (2): [PMID:30931090] [10.1039/C8MD00432C] |