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ID: ALA4079206
Max Phase: Preclinical
Molecular Formula: C23H21Cl2NO5
Molecular Weight: 462.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1
Standard InChI: InChI=1S/C23H21Cl2NO5/c1-26-8-7-14(20(30)11-26)21-18(28)10-19(29)22-17(27)9-12(31-23(21)22)5-6-13-15(24)3-2-4-16(13)25/h2-6,9-10,14,20,28-30H,7-8,11H2,1H3/b6-5+/t14-,20+/m0/s1
Standard InChI Key: NFTJDXGFOUFNKG-UGBNQVSOSA-N
Associated Targets(Human)
MIA PaCa-2 5949 Activities
PC-3 62116 Activities
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HL-60 67320 Activities
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CDK9/cyclin T1 2643 Activities
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CDK2/Cyclin A2 2260 Activities
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MCF7 126967 Activities
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Caco-2 12174 Activities
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CDK1/Cyclin A 118 Activities
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CDK1/Cyclin E 37 Activities
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CDK2/Cyclin O 24 Activities
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CDK3/Cyclin E 905 Activities
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CDK4/Cyclin D3 681 Activities
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Cyclin-dependent kinase 5/CDK5 activator 1 3697 Activities
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|---|
CDK6/cyclin D1 322 Activities
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CDK6/cyclin D3 897 Activities
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|---|
Cyclin-dependent kinase 7/ cyclin H 714 Activities
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CDK9/Cyclin K 143 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Tyrosine-protein kinase BLK 2498 Activities
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Cyclin-dependent kinase 4/cyclin D1 2340 Activities
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Citron Rho-interacting kinase 570 Activities
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Receptor tyrosine-protein kinase erbB-3 297 Activities
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Serine/threonine-protein kinase ICK 485 Activities
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Stem cell growth factor receptor 10667 Activities
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Dual specificity mitogen-activated protein kinase kinase 5 650 Activities
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Protein kinase C epsilon 1520 Activities
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Tyrosine-protein kinase TYK2 5029 Activities
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HERG 29587 Activities
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MOLT-4 49676 Activities
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PANC-1 6144 Activities
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DU-145 51482 Activities
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MDA-MB-231 73002 Activities
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MDA-MB-468 9477 Activities
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BT-549 31254 Activities
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T47D 39041 Activities
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COLO 205 50209 Activities
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HCT-116 91556 Activities
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NCI-H522 44358 Activities
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HOP-62 47048 Activities
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NCI-H226 44470 Activities
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786-0 47912 Activities
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A-431 6446 Activities
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LOX IMVI 44321 Activities
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OVCAR-3 48710 Activities
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OVCAR-4 44535 Activities
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OVCAR-5 45555 Activities
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HEK293 82097 Activities
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Plasma 7708 Activities
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Serum albumin 2651 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 3A4 53859 Activities
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Liver 3974 Activities
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A549 127892 Activities
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HOP-92 41141 Activities
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Cyclin-dependent kinase 1 3927 Activities
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Cyclin-dependent kinase 4 2749 Activities
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Cyclin-dependent kinase 6 1724 Activities
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Cyclin-dependent kinase 9 2495 Activities
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Associated Targets(non-human)
Plasma 6361 Activities
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Plasma 10718 Activities
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Plasma 810 Activities
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Liver 8163 Activities
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Liver 4264 Activities
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Liver 618 Activities
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Mus musculus 284745 Activities
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Rattus norvegicus 775804 Activities
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Lung 635 Activities
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Kidney 678 Activities
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Lung 1108 Activities
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Kidney 1278 Activities
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Ehrlich 1318 Activities
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Salmonella typhimurium 15756 Activities
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Molecule Features
| 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 |
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 |
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Properties
| Molecular Weight: 462.33 | Molecular Weight (Monoisotopic): 461.0797 | AlogP: 4.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 94.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.67 | CX Basic pKa: 7.31 | CX LogP: 3.92 | CX LogD: 3.82 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: 0.79 |
References
| 1. Bharate SB, Kumar V, Jain SK, Mintoo MJ, Guru SK, Nuthakki VK, Sharma M, Bharate SS, Gandhi SG, Mondhe DM, Bhushan S, Vishwakarma RA.. (2018) Discovery and Preclinical Development of IIIM-290, an Orally Active Potent Cyclin-Dependent Kinase Inhibitor., 61 (4): [PMID:29370702] [10.1021/acs.jmedchem.7b01765] |
| 2. Zhao L, Yuan X, Wang J, Feng Y, Ji F, Li Z, Bian J.. (2019) A review on flavones targeting serine/threonine protein kinases for potential anticancer drugs., 27 (5): [PMID:30733087] [10.1016/j.bmc.2019.01.027] |
Source
Source(1):