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.
8-Cyclopentyl-6-ethoxymethyl-2-(5-morpholin-4-yl-pyridin-2-ylamino)-8H-pyrido[2,3-d]pyrimidin-7-one ID: ALA3977079
PubChem CID: 10216993
Max Phase: Preclinical
Molecular Formula: C24H30N6O3
Molecular Weight: 450.54
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCOCc1cc2cnc(Nc3ccc(N4CCOCC4)cn3)nc2n(C2CCCC2)c1=O
Standard InChI: InChI=1S/C24H30N6O3/c1-2-32-16-18-13-17-14-26-24(28-22(17)30(23(18)31)19-5-3-4-6-19)27-21-8-7-20(15-25-21)29-9-11-33-12-10-29/h7-8,13-15,19H,2-6,9-12,16H2,1H3,(H,25,26,27,28)
Standard InChI Key: AFNOMJNGXFOVCJ-UHFFFAOYSA-N
Molfile:
RDKit 2D
33 37 0 0 0 0 0 0 0 0999 V2000
12.5100 -10.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3272 -10.4661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7358 -9.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3272 -9.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5100 -9.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1014 -9.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.7358 -8.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5530 -8.3388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9616 -9.0479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5530 -9.7570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7788 -9.0479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1014 -11.1711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.2842 -11.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8756 -11.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0584 -11.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6498 -11.1711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0584 -10.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8756 -10.4661 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8327 -11.1711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4241 -11.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6069 -11.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1983 -11.1711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6069 -10.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4241 -10.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9616 -7.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5530 -6.9248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7358 -6.9248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3272 -6.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9616 -10.4661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7720 -10.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9428 -11.3485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2337 -11.7571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6272 -11.2093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
1 6 2 0
7 8 2 0
8 9 1 0
9 10 1 0
3 10 1 0
4 7 1 0
9 11 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
13 18 2 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
19 24 1 0
16 19 1 0
12 13 1 0
1 12 1 0
27 28 1 0
26 27 1 0
25 26 1 0
8 25 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
29 33 1 0
10 29 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: 450.54Molecular Weight (Monoisotopic): 450.2379AlogP: 3.42#Rotatable Bonds: 7Polar Surface Area: 94.40Molecular Species: NEUTRALHBA: 9HBD: 1#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.43CX Basic pKa: 3.55CX LogP: 2.99CX LogD: 2.99Aromatic Rings: 3Heavy Atoms: 33QED Weighted: 0.59Np Likeness Score: -1.36
References 1. (2003) 2-(Pyridin-2-ylamino)-pyrido[2,3-d]pyrimidin-7-ones,