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ID: ALA113070
PubChem CID: 5327918
Max Phase: Preclinical
Molecular Formula: C24H20Cl2N4O3
Molecular Weight: 483.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(CCCC(=O)O)cc3)nc21
Standard InChI: InChI=1S/C24H20Cl2N4O3/c1-30-22-15(12-17(23(30)33)21-18(25)5-3-6-19(21)26)13-27-24(29-22)28-16-10-8-14(9-11-16)4-2-7-20(31)32/h3,5-6,8-13H,2,4,7H2,1H3,(H,31,32)(H,27,28,29)
Standard InChI Key: CBIJGNHFFWAGLZ-UHFFFAOYSA-N
Molfile:
RDKit 2D 33 36 0 0 0 0 0 0 0 0999 V2000 4.6500 -5.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -5.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -4.5042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -5.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -5.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7875 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -3.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -9.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -10.2792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -6.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7792 -5.3417 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 -2.8625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -9.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -8.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -6.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -6.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5042 -7.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -7.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -9.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 -9.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 -3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5042 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -9.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 3 1 1 0 4 1 1 0 5 3 1 0 6 3 2 0 7 2 2 0 8 2 1 0 9 5 2 0 10 11 2 0 11 6 1 0 12 9 1 0 13 4 2 0 14 8 2 0 15 8 1 0 16 28 1 0 17 16 2 0 18 1 1 0 19 12 1 0 20 14 1 0 21 15 1 0 22 16 1 0 23 26 2 0 24 19 1 0 25 19 2 0 26 25 1 0 27 24 2 0 28 29 1 0 29 33 1 0 30 31 1 0 31 15 2 0 32 14 1 0 33 23 1 0 7 6 1 0 9 10 1 0 30 32 2 0 23 27 1 0 M END
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 483.36 | Molecular Weight (Monoisotopic): 482.0912 | AlogP: 5.45 | #Rotatable Bonds: 7 |
Polar Surface Area: 97.11 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 4.32 | CX Basic pKa: 0.91 | CX LogP: 5.65 | CX LogD: 2.70 |
Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: -0.71 |
1. Klutchko SR, Hamby JM, Boschelli DH, Wu Z, Kraker AJ, Amar AM, Hartl BG, Shen C, Klohs WD, Steinkampf RW, Driscoll DL, Nelson JM, Elliott WL, Roberts BJ, Stoner CL, Vincent PW, Dykes DJ, Panek RL, Lu GH, Major TC, Dahring TK, Hallak H, Bradford LA, Showalter HD, Doherty AM.. (1998) 2-Substituted aminopyrido[2,3-d]pyrimidin-7(8H)-ones. structure-activity relationships against selected tyrosine kinases and in vitro and in vivo anticancer activity., 41 (17): [PMID:9703473] [10.1021/jm9802259] |
2. Palmer BD, Smaill JB, Rewcastle GW, Dobrusin EM, Kraker A, Moore CW, Steinkampf RW, Denny WA.. (2005) Structure-activity relationships for 2-anilino-6-phenylpyrido[2,3-d]pyrimidin-7(8H)-ones as inhibitors of the cellular checkpoint kinase Wee1., 15 (7): [PMID:15780636] [10.1016/j.bmcl.2005.01.079] |
3. Du X, Li J, Luo X, Li R, Li F, Zhang Y, Shi J, He J.. (2020) Structure-activity relationships of Wee1 inhibitors: A review., 203 [PMID:32688199] [10.1016/j.ejmech.2020.112524] |
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