The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
(3S,4R)-4-[5-(4-Chloro-phenyl)-pyrazol-1-yl]-3-hydroxy-2,2-dimethyl-chroman-6-carbonitrile ID: ALA462143
PubChem CID: 44564202
Max Phase: Preclinical
Molecular Formula: C21H18ClN3O2
Molecular Weight: 379.85
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC1(C)Oc2ccc(C#N)cc2[C@@H](n2nccc2-c2ccc(Cl)cc2)[C@@H]1O
Standard InChI: InChI=1S/C21H18ClN3O2/c1-21(2)20(26)19(16-11-13(12-23)3-8-18(16)27-21)25-17(9-10-24-25)14-4-6-15(22)7-5-14/h3-11,19-20,26H,1-2H3/t19-,20+/m1/s1
Standard InChI Key: VVLMJNPROXTXFT-UXHICEINSA-N
Molfile:
RDKit 2D
27 30 0 0 0 0 0 0 0 0999 V2000
-4.1142 -0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1154 -1.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4006 -1.6236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4024 0.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6869 -0.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6881 -1.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 -1.6281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2484 -1.2149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2472 -0.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9688 0.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 -1.9251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5375 -0.7959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5317 0.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9688 0.8632 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8283 0.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5429 0.4409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3028 1.3461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5577 2.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3829 2.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6377 1.3461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 1.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0657 0.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7572 0.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1663 1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7466 2.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0750 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9914 1.3612 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9 13 1 6
3 6 2 0
10 14 1 1
1 2 2 0
5 4 2 0
15 16 3 0
1 15 1 0
14 17 1 0
4 1 1 0
5 10 1 0
6 7 1 0
7 8 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 14 1 0
8 9 1 0
17 21 1 0
9 10 1 0
21 22 2 0
5 6 1 0
22 23 1 0
8 11 1 0
23 24 2 0
24 25 1 0
8 12 1 0
25 26 2 0
26 21 1 0
2 3 1 0
24 27 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 379.85Molecular Weight (Monoisotopic): 379.1088AlogP: 4.20#Rotatable Bonds: 2Polar Surface Area: 71.07Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.12CX Basic pKa: 1.90CX LogP: 3.95CX LogD: 3.95Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.72Np Likeness Score: -0.58
References 1. Zhang X, Qiu Y, Li X, Bhattacharjee S, Woods M, Kraft P, Lundeen SG, Sui Z.. (2009) Discovery and structure-activity relationships of a novel series of benzopyran-based K(ATP) openers for urge urinary incontinence., 17 (2): [PMID:19101153 ] [10.1016/j.bmc.2008.11.055 ]