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ID: ALA4228472
Max Phase: Preclinical
Molecular Formula: C26H22ClF3N6O2
Molecular Weight: 542.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nc(C(F)(F)F)cc1C(=O)N[C@@H]1CCN(C(=O)c2cc(Cl)c3nccnc3c2)C[C@@H]1c1ccccc1
Standard InChI: InChI=1S/C26H22ClF3N6O2/c1-35-21(13-22(34-35)26(28,29)30)24(37)33-19-7-10-36(14-17(19)15-5-3-2-4-6-15)25(38)16-11-18(27)23-20(12-16)31-8-9-32-23/h2-6,8-9,11-13,17,19H,7,10,14H2,1H3,(H,33,37)/t17-,19-/m1/s1
Standard InChI Key: RULGWHWQJLRHOQ-IEBWSBKVSA-N
Associated Targets(Human)
Serine palmitoyltransferase 2 14 Activities
HCC4006 24 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 542.95 | Molecular Weight (Monoisotopic): 542.1445 | AlogP: 4.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.01 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.97 | CX Basic pKa: | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.41 | Np Likeness Score: -1.48 |
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):