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ID: ALA4790597
Max Phase: Preclinical
Molecular Formula: C35H30N4O3
Molecular Weight: 554.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C(=O)c1ccccc1)[C@@H]1C[C@@]2(C)O[C@@](C)(C1)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
Standard InChI: InChI=1S/C35H30N4O3/c1-34-17-21(37(3)33(41)20-11-5-4-6-12-20)18-35(2,42-34)39-26-16-10-8-14-23(26)28-29-24(19-36-32(29)40)27-22-13-7-9-15-25(22)38(34)30(27)31(28)39/h4-16,21H,17-19H2,1-3H3,(H,36,40)/t21-,34-,35+/m0/s1
Standard InChI Key: QYLDXHOHZQGQOG-XJZBHSCCSA-N
Associated Targets(Human)
IM-9 160 Activities
MV4-11 7307 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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EOL1 427 Activities
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HL-60 67320 Activities
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KG-1 867 Activities
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KG-1a 249 Activities
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MOLM-13 2241 Activities
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NOMO-1 191 Activities
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OCI-AML2 350 Activities
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THP-1 11052 Activities
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L-363 186 Activities
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OPM-2 216 Activities
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RPMI-8226 44974 Activities
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U-266 527 Activities
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KMOE-2 108 Activities
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ML-2 146 Activities
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MONO-MAC-6 495 Activities
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NB-4 999 Activities
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OCI-AML-5 18 Activities
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SKM-1 122 Activities
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TF-1 135 Activities
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Molecule Features
| 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 |
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: 554.65 | Molecular Weight (Monoisotopic): 554.2318 | AlogP: 6.46 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.46 | CX Basic pKa: | CX LogP: 5.94 | CX LogD: 5.94 |
| Aromatic Rings: 6 | Heavy Atoms: 42 | QED Weighted: 0.27 | Np Likeness Score: 0.18 |
References
| 1. Sellmer A,Pilsl B,Beyer M,Pongratz H,Wirth L,Elz S,Dove S,Henninger SJ,Spiekermann K,Polzer H,Klaeger S,Kuster B,Böhmer FD,Fiebig HH,Krämer OH,Mahboobi S. (2020) A series of novel aryl-methanone derivatives as inhibitors of FMS-like tyrosine kinase 3 (FLT3) in FLT3-ITD-positive acute myeloid leukemia., 193 [PMID:32199135] [10.1016/j.ejmech.2020.112232] |
Source
Source(1):