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8,8-Dimethyl-6-(2-pyrrolidin-1-yl-ethoxy)-8H-pyrano[2,3-f]chromen-2-one
ID: ALA4456434
PubChem CID: 155525251
Max Phase: Preclinical
Molecular Formula: C20H23NO4
Molecular Weight: 341.41
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: CC1(C)C=Cc2c(c(OCCN3CCCC3)cc3ccc(=O)oc23)O1
Standard InChI: InChI=1S/C20H23NO4/c1-20(2)8-7-15-18-14(5-6-17(22)24-18)13-16(19(15)25-20)23-12-11-21-9-3-4-10-21/h5-8,13H,3-4,9-12H2,1-2H3
Standard InChI Key: BOZGKWWCXDUHJW-UHFFFAOYSA-N
Molfile:
RDKit 2D
25 28 0 0 0 0 0 0 0 0999 V2000
19.9166 -5.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6217 -5.3981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3303 -5.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3292 -6.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0354 -7.0331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7472 -6.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7484 -5.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0377 -5.3918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6235 -7.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9185 -6.6263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2155 -7.0300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2114 -7.8446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9164 -8.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6255 -7.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4538 -7.0366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5022 -8.2506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2040 -8.6589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2080 -5.3999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5012 -5.8099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7926 -5.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0858 -5.8129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3410 -5.4853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7954 -6.0937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2055 -6.8006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0045 -6.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0
9 4 2 0
3 2 2 0
2 1 1 0
3 4 1 0
3 8 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
9 10 1 0
9 14 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
6 15 2 0
12 16 1 0
12 17 1 0
1 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 21 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 |
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: 341.41 | Molecular Weight (Monoisotopic): 341.1627 | AlogP: 3.45 | #Rotatable Bonds: 4 |
Polar Surface Area: 51.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 8.46 | CX LogP: 2.95 | CX LogD: 1.86 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: 1.16 |
References
1. Singh S, Agarwal K, Iqbal H, Yadav P, Yadav D, Chanda D, Tandon S, Khan F, Gupta AK, Gupta A.. (2020) Synthesis and evaluation of substituted 8,8-dimethyl-8H-pyrano[2,3-f]chromen-2-one derivatives as vasorelaxing agents., 30 (1): [PMID:31711783] [10.1016/j.bmcl.2019.126759] |