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ID: ALA5275013
Max Phase: Preclinical
Molecular Formula: C30H29Cl2N7O
Molecular Weight: 574.52
Associated Items:
Representations
Canonical SMILES: CCN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc5ncn(Cc6c(Cl)cccc6Cl)c5c4)[nH]n3)cc2)CC1
Standard InChI: InChI=1S/C30H29Cl2N7O/c1-2-37-12-14-38(15-13-37)22-9-6-20(7-10-22)30(40)34-29-17-27(35-36-29)21-8-11-26-28(16-21)39(19-33-26)18-23-24(31)4-3-5-25(23)32/h3-11,16-17,19H,2,12-15,18H2,1H3,(H2,34,35,36,40)
Standard InChI Key: QBMNLYZYYDMBLG-UHFFFAOYSA-N
Associated Targets(Human)
FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
MV4-11 (7307 Activities)
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HCT-116 (91556 Activities)
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A549 (127892 Activities)
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MDA-MB-231 (73002 Activities)
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MKN-45 (2102 Activities)
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NB-4 (999 Activities)
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U-937 (7138 Activities)
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THP-1 (11052 Activities)
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MOLM-13 (2241 Activities)
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Associated Targets(non-human)
BaF3 (4657 Activities)
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Panc02 (118 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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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: 574.52 | Molecular Weight (Monoisotopic): 573.1811 | AlogP: 6.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.86 | CX Basic pKa: 8.01 | CX LogP: 6.29 | CX LogD: 5.58 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: -1.85 |
References
| 1. Wang Z, Cai J, Ren J, Chen Y, Wu Y, Cheng J, Jia K, Huang F, Cheng Z, Sheng T, Song S, Heng H, Zhu Y, Tang W, Li H, Lu T, Chen Y, Lu S.. (2021) Discovery of a Potent FLT3 Inhibitor (LT-850-166) with the Capacity of Overcoming a Variety of FLT3 Mutations., 64 (19.0): [PMID:34550682] [10.1021/acs.jmedchem.1c01196] |
Source
Source(1):