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ID: ALA5273990
Max Phase: Preclinical
Molecular Formula: C30H31N6O7P
Molecular Weight: 618.59
Associated Items:
Representations
Canonical SMILES: C[C@@H](NP(=O)(OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1)Oc1cccc2ccccc12)C(=O)OCc1ccccc1
Standard InChI: InChI=1S/C30H31N6O7P/c1-19(30(38)40-15-20-8-3-2-4-9-20)35-44(39,43-25-13-7-11-21-10-5-6-12-23(21)25)41-16-22-14-24(37)29(42-22)36-18-34-26-27(31)32-17-33-28(26)36/h2-13,17-19,22,24,29,37H,14-16H2,1H3,(H,35,39)(H2,31,32,33)/t19-,22+,24-,29-,44?/m1/s1
Standard InChI Key: IPJQVNCKIPFYDW-NHMVOCLBSA-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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Z-138 (387 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 618.59 | Molecular Weight (Monoisotopic): 618.1992 | AlogP: 4.14 | #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: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.14 | Np Likeness Score: 0.34 |
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):