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ID: ALA5267787
Max Phase: Preclinical
Molecular Formula: C30H39N6O7P
Molecular Weight: 626.65
Associated Items:
Representations
Canonical SMILES: CCCCCOC(=O)[C@@H](NP(=O)(OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O1)Oc1cccc2ccccc12)C(C)C
Standard InChI: InChI=1S/C30H39N6O7P/c1-4-5-8-14-40-30(38)25(19(2)3)35-44(39,43-24-13-9-11-20-10-6-7-12-22(20)24)41-16-21-15-23(37)29(42-21)36-18-34-26-27(31)32-17-33-28(26)36/h6-7,9-13,17-19,21,23,25,29,37H,4-5,8,14-16H2,1-3H3,(H,35,39)(H2,31,32,33)/t21-,23+,25-,29+,44?/m0/s1
Standard InChI Key: LTNGMGHKHVHFCA-IFILYCFCSA-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: 626.65 | Molecular Weight (Monoisotopic): 626.2618 | AlogP: 4.76 | #Rotatable Bonds: 14 |
| 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: 10.22 | CX Basic pKa: 3.94 | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.10 | Np Likeness Score: 0.41 |
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):