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ID: ALA258721
Max Phase: Preclinical
Molecular Formula: C23H22Cl2N4O3
Molecular Weight: 473.36
Molecule Type: Small molecule
Associated Items:
ID: ALA258721
Max Phase: Preclinical
Molecular Formula: C23H22Cl2N4O3
Molecular Weight: 473.36
Molecule Type: Small molecule
Associated Items:
Synonyms (1): RGB-286147
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)c1nn(-c2c(Cl)cccc2Cl)c2nc(Cc3ccc(OCCO)cc3)[nH]c(=O)c12
Standard InChI: InChI=1S/C23H22Cl2N4O3/c1-13(2)20-19-22(29(28-20)21-16(24)4-3-5-17(21)25)26-18(27-23(19)31)12-14-6-8-15(9-7-14)32-11-10-30/h3-9,13,30H,10-12H2,1-2H3,(H,26,27,31)
Standard InChI Key: RSQPNXBTPUXMQN-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 473.36 | Molecular Weight (Monoisotopic): 472.1069 | AlogP: 4.50 | #Rotatable Bonds: 7 |
Polar Surface Area: 93.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 9.08 | CX Basic pKa: | CX LogP: 4.52 | CX LogD: 4.51 |
Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -0.94 |
1. Fedorov O, Marsden B, Pogacic V, Rellos P, Müller S, Bullock AN, Schwaller J, Sundström M, Knapp S.. (2007) A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases., 104 (51): [PMID:18077363] [10.1073/pnas.0708800104] |
2. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ.. (2013) A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery., 451 (2): [PMID:23398362] [10.1042/bj20121418] |
3. PubChem BioAssay data set, |
4. Fedorov O, Marsden B, Pogacic V, Rellos P, Müller S, Bullock AN, Schwaller J, Sundström M, Knapp S.. (2007) A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases., 104 (51): [PMID:18077363] [10.1073/pnas.0708800104] |
5. Sonawane YA, Taylor MA, Napoleon JV, Rana S, Contreras JI, Natarajan A.. (2016) Cyclin Dependent Kinase 9 Inhibitors for Cancer Therapy., 59 (19): [PMID:27171036] [10.1021/acs.jmedchem.6b00150] |
6. Cheng X, Merz KH, Vatter S, Zeller J, Muehlbeyer S, Thommet A, Christ J, Wölfl S, Eisenbrand G.. (2017) Identification of a Water-Soluble Indirubin Derivative as Potent Inhibitor of Insulin-like Growth Factor 1 Receptor through Structural Modification of the Parent Natural Molecule., 60 (12): [PMID:28557430] [10.1021/acs.jmedchem.7b00324] |
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