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3-(2-naphthoxy)propoxy-2,6-difluorobenzamide
ID: ALA4086284
PubChem CID: 137643844
Max Phase: Preclinical
Molecular Formula: C20H17F2NO3
Molecular Weight: 357.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: NC(=O)c1c(F)ccc(OCCCOc2ccc3ccccc3c2)c1F
Standard InChI: InChI=1S/C20H17F2NO3/c21-16-8-9-17(19(22)18(16)20(23)24)26-11-3-10-25-15-7-6-13-4-1-2-5-14(13)12-15/h1-2,4-9,12H,3,10-11H2,(H2,23,24)
Standard InChI Key: SNLJPJXHZKQABL-UHFFFAOYSA-N
Molfile:
RDKit 2D
26 28 0 0 0 0 0 0 0 0999 V2000
4.9315 -5.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6408 -5.5131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3470 -5.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0562 -5.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7624 -5.0965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4716 -5.5024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1778 -5.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8853 -5.4978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5909 -5.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5883 -4.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8740 -3.8634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1713 -4.2763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4604 -3.8733 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
11.2939 -3.8569 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
9.8680 -3.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5727 -2.6325 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1574 -2.6428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9307 -4.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2223 -3.8850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2299 -5.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5209 -5.1177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 -4.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8055 -3.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0984 -4.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1068 -5.1309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8184 -5.5315 0.0000 C 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
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 7 1 0
12 13 1 0
10 14 1 0
11 15 1 0
15 16 1 0
15 17 2 0
1 18 2 0
18 19 1 0
19 22 2 0
21 20 2 0
20 1 1 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 21 1 0
M END
Associated Targets(non-human)
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: 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 |
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Calculated Properties
Molecular Weight: 357.36 | Molecular Weight (Monoisotopic): 357.1176 | AlogP: 4.06 | #Rotatable Bonds: 7 |
Polar Surface Area: 61.55 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 10.97 | CX Basic pKa: ┄ | CX LogP: 3.65 | CX LogD: 3.65 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -0.93 |
References
1. Hu Z, Zhang S, Zhou W, Ma X, Xiang G.. (2017) Synthesis and antibacterial activity of 3-benzylamide derivatives as FtsZ inhibitors., 27 (8): [PMID:28285910] [10.1016/j.bmcl.2017.02.032] |