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ID: ALA4225462
Max Phase: Preclinical
Molecular Formula: C25H26F3N5O5
Molecular Weight: 533.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)N2CCC(NC(=O)c3ccccc3OC(F)(F)F)c3c2cnn3C(C)C)cnc1OC
Standard InChI: InChI=1S/C25H26F3N5O5/c1-14(2)33-21-17(31-22(34)16-7-5-6-8-19(16)38-25(26,27)28)9-10-32(18(21)13-30-33)24(35)15-11-20(36-3)23(37-4)29-12-15/h5-8,11-14,17H,9-10H2,1-4H3,(H,31,34)
Standard InChI Key: MOKGQUKWOUYHHS-UHFFFAOYSA-N
Associated Targets(Human)
Serine palmitoyltransferase 2 14 Activities
HCC4006 24 Activities
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Associated Targets(non-human)
Mus musculus 284745 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 |
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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: 533.51 | Molecular Weight (Monoisotopic): 533.1886 | AlogP: 4.30 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.81 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.20 | CX Basic pKa: 2.13 | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.48 | Np Likeness Score: -1.42 |
References
| 1. Kojima T, Asano Y, Kurasawa O, Hirata Y, Iwamura N, Wong TT, Saito B, Tanaka Y, Arai R, Yonemori K, Miyamoto Y, Sagiya Y, Yaguchi M, Shibata S, Mizutani A, Sano O, Adachi R, Satomi Y, Hirayama M, Aoyama K, Hiura Y, Kiba A, Kitamura S, Imamura S.. (2018) Discovery of novel serine palmitoyltransferase inhibitors as cancer therapeutic agents., 26 (9): [PMID:29669694] [10.1016/j.bmc.2018.04.008] |
Source
Source(1):