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NA ID: ALA4461552
PubChem CID: 155528718
Max Phase: Preclinical
Molecular Formula: C21H21N3O
Molecular Weight: 331.42
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: NC(=O)c1cn2c(n1)-c1cc(C#CC3CCCC3)ccc1C1CC2C1
Standard InChI: InChI=1S/C21H21N3O/c22-20(25)19-12-24-16-10-15(11-16)17-8-7-14(9-18(17)21(24)23-19)6-5-13-3-1-2-4-13/h7-9,12-13,15-16H,1-4,10-11H2,(H2,22,25)
Standard InChI Key: GPEYCYBTKGGTKS-UHFFFAOYSA-N
Molfile:
RDKit 2D
25 29 0 0 0 0 0 0 0 0999 V2000
21.8368 -2.6323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9591 -5.4274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4680 -6.0784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2939 -6.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6351 -4.6421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8161 -5.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6024 -5.6915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2084 -5.1317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0228 -4.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2367 -4.0838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1523 -4.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8964 -4.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8001 -3.4631 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9964 -3.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5962 -4.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6510 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1271 -1.8804 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8294 -2.4787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8368 -5.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6264 -3.7620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2330 -3.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6441 -2.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0438 -2.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4791 -1.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7305 -1.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12 5 1 0
11 2 1 0
2 3 1 0
6 4 1 0
3 4 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 11 1 0
14 16 1 0
16 17 1 0
16 18 2 0
2 19 1 0
19 4 1 0
9 20 1 0
20 21 3 0
21 1 1 0
1 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 1 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 331.42Molecular Weight (Monoisotopic): 331.1685AlogP: 3.62#Rotatable Bonds: 1Polar Surface Area: 60.91Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 2.66CX LogP: 3.84CX LogD: 3.84Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.81Np Likeness Score: -0.22
References 1. Feng JA, Lee P, Alaoui MH, Barrett K, Castanedo G, Godemann R, McEwan P, Wang X, Wu P, Zhang Y, Harris SF, Staben ST.. (2019) Structure Based Design of Potent Selective Inhibitors of Protein Kinase D1 (PKD1)., 10 (9): [PMID:31531194 ] [10.1021/acsmedchemlett.8b00658 ]