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SID49643501 ID: ALA1403454
Cas Number: 606105-54-8
PubChem CID: 3217032
Max Phase: Preclinical
Molecular Formula: C22H22N4O3
Molecular Weight: 390.44
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(C(=O)NCCNc2nc3ccc(C)cc3cc2C#N)cc1OC
Standard InChI: InChI=1S/C22H22N4O3/c1-14-4-6-18-16(10-14)11-17(13-23)21(26-18)24-8-9-25-22(27)15-5-7-19(28-2)20(12-15)29-3/h4-7,10-12H,8-9H2,1-3H3,(H,24,26)(H,25,27)
Standard InChI Key: AYYIGRQBAFQJNP-UHFFFAOYSA-N
Molfile:
RDKit 2D
29 31 0 0 0 0 0 0 0 0999 V2000
2.6645 3.0123 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6645 1.3623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1934 3.8373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7658 1.7748 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0513 3.0123 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9079 2.5998 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4802 4.6623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1947 1.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4802 1.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7658 2.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4802 3.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1947 2.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9092 1.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5211 2.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4802 0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 2.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9092 0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 1.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2355 3.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1934 3.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1947 0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5211 1.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4802 3.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2355 1.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3368 2.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6224 3.0123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6237 0.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6645 3.8373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3789 1.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0
1 28 1 0
2 18 1 0
2 29 1 0
3 20 2 0
4 9 1 0
4 10 2 0
5 10 1 0
5 25 1 0
6 20 1 0
6 26 1 0
7 23 3 0
8 9 1 0
8 12 1 0
8 13 2 0
9 15 2 0
10 11 1 0
11 12 2 0
11 23 1 0
13 17 1 0
14 19 1 0
14 20 1 0
14 22 2 0
15 21 1 0
16 18 1 0
16 19 2 0
17 21 2 0
17 27 1 0
18 24 2 0
22 24 1 0
25 26 1 0
M END Associated Targets(Human) Associated Targets(non-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: 390.44Molecular Weight (Monoisotopic): 390.1692AlogP: 3.27#Rotatable Bonds: 7Polar Surface Area: 96.27Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 2.47CX LogP: 3.13CX LogD: 3.13Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.60Np Likeness Score: -1.44
References 1. PubChem BioAssay data set, 2. Spanò V, Montalbano A, Carbone A, Scudieri P, Galietta LJV, Barraja P.. (2019) An overview on chemical structures as ΔF508-CFTR correctors., 180 [PMID:31326599 ] [10.1016/j.ejmech.2019.07.037 ] 3. Spanò V, Venturini A, Genovese M, Barreca M, Raimondi MV, Montalbano A, Galietta LJV, Barraja P.. (2020) Current development of CFTR potentiators in the last decade., 204 [PMID:32898816 ] [10.1016/j.ejmech.2020.112631 ]
