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ID: ALA4643897
Max Phase: Preclinical
Molecular Formula: C28H36N12O12
Molecular Weight: 732.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1ccc(O/N=[N+](\[O-])N2CCN(CC3CCC(CN4CCN(/N=[N+](\[O-])Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])CC4)CC3)CC2)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C28H36N12O12/c41-35(42)23-5-7-27(25(17-23)37(45)46)51-30-39(49)34-15-11-32(12-16-34)20-22-3-1-21(2-4-22)19-31-9-13-33(14-10-31)29-40(50)52-28-8-6-24(36(43)44)18-26(28)38(47)48/h5-8,17-18,21-22H,1-4,9-16,19-20H2/b39-30-,40-29+
Standard InChI Key: IVNFZJMQIYMNJH-RXKUXDCBSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
Jurkat E6.1 134 Activities
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BT-474 2113 Activities
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MDA-MB-231 73002 Activities
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A549 127892 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 |
|---|
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: 732.67 | Molecular Weight (Monoisotopic): 732.2576 | AlogP: 3.40 | #Rotatable Bonds: 14 |
| Polar Surface Area: 280.84 | Molecular Species: ACID | HBA: 16 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 24 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.49 | CX Basic pKa: 8.09 | CX LogP: -1.63 | CX LogD: 1.07 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.12 | Np Likeness Score: -0.56 |
References
| 1. Ji X, Chen Q, Arutla V, Khdour O, Hu QY, Chen S.. (2020) Double-component diazeniumdiolate derivatives as anti-cancer agents., 28 (8): [PMID:32156499] [10.1016/j.bmc.2020.115405] |
Source
Source(1):