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ID: ALA5085634
Max Phase: Preclinical
Molecular Formula: C25H27F2N4O8P
Molecular Weight: 580.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C25H27F2N4O8P/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34)/t16-,19+,21+,23+,40-/m0/s1
Standard InChI Key: NHTKGYOMICWFQZ-BBOXMAMFSA-N
Associated Targets(Human)
KG-1a 249 Activities
HT-29 80576 Activities
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LNCaP 8286 Activities
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BXPC-3 2997 Activities
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MIA PaCa-2 5949 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: 580.48 | Molecular Weight (Monoisotopic): 580.1535 | AlogP: 2.64 | #Rotatable Bonds: 11 |
| Polar Surface Area: 164.23 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.22 | CX Basic pKa: | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.23 | Np Likeness Score: 0.35 |
References
| 1. Slusarczyk M, Serpi M, Ghazaly E, Kariuki BM, McGuigan C, Pepper C.. (2021) Single Diastereomers of the Clinical Anticancer ProTide Agents NUC-1031 and NUC-3373 Preferentially Target Cancer Stem Cells In Vitro., 64 (12.0): [PMID:34085825] [10.1021/acs.jmedchem.0c02194] |
Source
Source(1):