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(S)-5-((1-methylpyrrolidin-2-yl)methoxy)biphenyl-3,4'-diol
ID: ALA3982273
PubChem CID: 134157065
Max Phase: Preclinical
Molecular Formula: C18H21NO3
Molecular Weight: 299.37
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CN1CCC[C@H]1COc1cc(O)cc(-c2ccc(O)cc2)c1
Standard InChI: InChI=1S/C18H21NO3/c1-19-8-2-3-15(19)12-22-18-10-14(9-17(21)11-18)13-4-6-16(20)7-5-13/h4-7,9-11,15,20-21H,2-3,8,12H2,1H3/t15-/m0/s1
Standard InChI Key: HENZQJYUUUBJJV-HNNXBMFYSA-N
Molfile:
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
0.8016 -15.2011 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6162 -15.2662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 -14.5123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3092 -13.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6141 -14.4069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2693 -15.8212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0415 -15.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8584 -15.9446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2837 -16.6424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8883 -17.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3130 -18.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1308 -18.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5222 -17.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0953 -16.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9208 -18.7685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3342 -17.2914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7614 -17.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5775 -17.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9675 -17.2483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5352 -16.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7206 -16.5751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7843 -17.2249 0.0000 O 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 1 1 0
1 6 1 0
2 7 1 1
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 9 1 0
11 15 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
19 22 1 0
M END
Associated Targets(Human)
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: 299.37 | Molecular Weight (Monoisotopic): 299.1521 | AlogP: 3.24 | #Rotatable Bonds: 4 |
Polar Surface Area: 52.93 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 9.37 | CX Basic pKa: 8.79 | CX LogP: 2.82 | CX LogD: 1.74 |
Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.91 | Np Likeness Score: 0.33 |
References
1. Bolchi C, Bavo F, Fumagalli L, Gotti C, Fasoli F, Moretti M, Pallavicini M.. (2016) Novel 5-substituted 3-hydroxyphenyl and 3-nitrophenyl ethers of S-prolinol as α4β2-nicotinic acetylcholine receptor ligands., 26 (23): [PMID:27818109] [10.1016/j.bmcl.2016.10.078] |