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ID: ALA4519741
PubChem CID: 92135951
Max Phase: Preclinical
Molecular Formula: C19H18FN7O3
Molecular Weight: 411.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)c(F)c2)no1
Standard InChI: InChI=1S/C19H18FN7O3/c1-19(2,3)14-7-15(27-30-14)25-18(28)24-10-4-5-13(12(20)6-10)29-17-11-8-23-26-16(11)21-9-22-17/h4-9H,1-3H3,(H,21,22,23,26)(H2,24,25,27,28)
Standard InChI Key: HYYTZUUXIPJLRY-UHFFFAOYSA-N
Molfile:
RDKit 2D 30 33 0 0 0 0 0 0 0 0999 V2000 14.6085 -17.8387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8145 -18.0549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3987 -18.6344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1624 -17.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1683 -16.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8875 -15.8821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5967 -16.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3535 -15.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9019 -16.5882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4858 -17.3015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6755 -17.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4550 -15.8688 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7399 -16.2759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0266 -15.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3073 -16.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7298 -17.1032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0106 -17.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3014 -17.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5821 -17.4969 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5763 -18.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2855 -18.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2796 -19.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0634 -19.8294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5552 -19.1673 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0756 -18.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5604 -19.9745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8512 -19.5584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8570 -18.7311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5977 -15.8496 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13.3257 -18.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 7 11 1 0 5 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 13 16 2 0 16 17 1 0 17 18 2 0 15 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 21 25 1 0 22 26 2 0 26 27 1 0 27 28 2 0 20 28 1 0 15 29 1 0 10 2 1 0 2 30 1 0 M END
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 411.40 | Molecular Weight (Monoisotopic): 411.1455 | AlogP: 4.21 | #Rotatable Bonds: 4 |
Polar Surface Area: 130.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 8.03 | CX Basic pKa: 1.19 | CX LogP: 3.55 | CX LogD: 3.45 |
Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -2.27 |
1. Li GB, Ma S, Yang LL, Ji S, Fang Z, Zhang G, Wang LJ, Zhong JM, Xiong Y, Wang JH, Huang SZ, Li LL, Xiang R, Niu D, Chen YC, Yang SY.. (2016) Drug Discovery against Psoriasis: Identification of a New Potent FMS-like Tyrosine Kinase 3 (FLT3) Inhibitor, 1-(4-((1H-Pyrazolo[3,4-d]pyrimidin-4-yl)oxy)-3-fluorophenyl)-3-(5-(tert-butyl)isoxazol-3-yl)urea, That Showed Potent Activity in a Psoriatic Animal Model., 59 (18): [PMID:27535613] [10.1021/acs.jmedchem.6b00604] |
2. Zhang G,Zhang W,Shen C,Nan J,Chen M,Lai S,Zhong J,Li B,Wang T,Wang Y,Yang S,Li L. (2020) Discovery of small molecule FLT3 inhibitors that are able to overcome drug-resistant mutations., 30 (22): [PMID:32891702] [10.1016/j.bmcl.2020.127532] |
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