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ID: ALA1732792
Max Phase: Preclinical
Molecular Formula: C42H71N17O6
Molecular Weight: 910.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CO)n3cc([C@@H](N)C(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1
Standard InChI: InChI=1S/C42H71N17O6/c1-6-21-63-23-25-65-26-24-64-22-12-46-40-47-41(49-42(48-40)57-19-15-55(16-20-57)39(62)35(29-60)59-27-32(50-53-59)36(44)30(3)4)56-17-13-54(14-18-56)38(61)34(10-8-9-11-43)58-28-33(51-52-58)37(45)31(5)7-2/h1,27-28,30-31,34-37,60H,7-26,29,43-45H2,2-5H3,(H,46,47,48,49)/t31-,34+,35+,36+,37+/m1/s1
Standard InChI Key: AWCQKCKXRJXGKF-GDBLWAKPSA-N
Associated Targets(Human)
Ubiquitin-conjugating enzyme E2 N 1570 Activities
Chromobox protein homolog 1 92434 Activities
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Geminin 128009 Activities
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Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 910.14 | Molecular Weight (Monoisotopic): 909.5773 | AlogP: -0.25 | #Rotatable Bonds: 27 |
| Polar Surface Area: 285.20 | Molecular Species: BASE | HBA: 21 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 23 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: 0.99 | CX LogD: -4.88 |
| Aromatic Rings: 3 | Heavy Atoms: 65 | QED Weighted: 0.05 | Np Likeness Score: -0.69 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):