The store will not work correctly when cookies are disabled.
4-[(Benzyloxy)methyl]-2-(4-chlorophenyl)-6-methylquinoline
ID: ALA4569654
PubChem CID: 155550443
Max Phase: Preclinical
Molecular Formula: C24H20ClNO
Molecular Weight: 373.88
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc2nc(-c3ccc(Cl)cc3)cc(COCc3ccccc3)c2c1
Standard InChI: InChI=1S/C24H20ClNO/c1-17-7-12-23-22(13-17)20(16-27-15-18-5-3-2-4-6-18)14-24(26-23)19-8-10-21(25)11-9-19/h2-14H,15-16H2,1H3
Standard InChI Key: UYPSTONMEKGXEL-UHFFFAOYSA-N
Molfile:
RDKit 2D
27 30 0 0 0 0 0 0 0 0999 V2000
2.8629 -16.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8617 -17.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5739 -17.4278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5721 -15.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2849 -16.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2856 -17.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9983 -17.4218 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7107 -17.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7059 -16.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9927 -15.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9884 -14.9559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6980 -14.5436 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6937 -13.7223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4034 -13.3058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4241 -17.4168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4224 -18.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1308 -18.6451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8421 -18.2295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8362 -17.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1231 -17.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1085 -13.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8177 -13.3018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8138 -12.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0948 -12.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3927 -12.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5560 -18.6386 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.1509 -15.7827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
8 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 15 1 0
14 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 14 1 0
18 26 1 0
1 27 1 0
M END
Associated Targets(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 |
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 |
---|
Calculated Properties
Molecular Weight: 373.88 | Molecular Weight (Monoisotopic): 373.1233 | AlogP: 6.58 | #Rotatable Bonds: 5 |
Polar Surface Area: 22.12 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
#RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: ┄ | CX Basic pKa: 3.79 | CX LogP: 6.88 | CX LogD: 6.88 |
Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.39 | Np Likeness Score: -1.06 |
References
1. Vyas VK, Qureshi G, Oza D, Patel H, Parmar K, Patel P, Ghate MD.. (2019) Synthesis of 2-,4,-6-, and/or 7-substituted quinoline derivatives as human dihydroorotate dehydrogenase (hDHODH) inhibitors and anticancer agents: 3D QSAR-assisted design., 29 (7): [PMID:30738663] [10.1016/j.bmcl.2019.01.038] |