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ID: ALA5266441
Max Phase: Preclinical
Molecular Formula: C26H29N6O7P
Molecular Weight: 568.53
Associated Items:
Representations
Canonical SMILES: C[C@H](N[P@@](=O)(OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1)C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C26H29N6O7P/c1-17(26(34)36-13-18-8-4-2-5-9-18)31-40(35,39-19-10-6-3-7-11-19)37-14-20-12-21(33)25(38-20)32-16-30-22-23(27)28-15-29-24(22)32/h2-11,15-17,20-21,25,33H,12-14H2,1H3,(H,31,35)(H2,27,28,29)/t17-,20-,21+,25+,40+/m0/s1
Standard InChI Key: UDLWWGQHMQIYCV-BPRUGIDXSA-N
Associated Targets(Human)
CCRF-CEM (65223 Activities)
HL-60 (67320 Activities)
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KG-1 (867 Activities)
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MOLT-4 (49676 Activities)
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K562 (73714 Activities)
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MV4-11 (7307 Activities)
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THP-1 (11052 Activities)
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HEL 92.1.7 (74 Activities)
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NCI-H929 (451 Activities)
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RPMI-8226 (44974 Activities)
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Jurkat (10389 Activities)
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RL (305 Activities)
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HepG2 (196354 Activities)
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MCF7 (126967 Activities)
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BXPC-3 (2997 Activities)
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HT-29 (80576 Activities)
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MIA PaCa-2 (5949 Activities)
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SW-620 (52400 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
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Properties
| Molecular Weight: 568.53 | Molecular Weight (Monoisotopic): 568.1835 | AlogP: 2.98 | #Rotatable Bonds: 11 |
| Polar Surface Area: 172.94 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.24 | CX Basic pKa: 3.94 | CX LogP: 2.08 | CX LogD: 2.08 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.18 | Np Likeness Score: 0.40 |
References
| 1. Serpi M, Ferrari V, McGuigan C, Ghazaly E, Pepper C.. (2022) Synthesis and Characterization of NUC-7738, an Aryloxy Phosphoramidate of 3'-Deoxyadenosine, as a Potential Anticancer Agent., 65 (23.0): [PMID:36417756] [10.1021/acs.jmedchem.2c01348] |
Source
Source(1):