| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4638680
Max Phase: Preclinical
Molecular Formula: C13H14ClFN6O2
Molecular Weight: 340.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@]1(CC#N)[C@H](F)[C@H](n2cnc3c(N)nc(Cl)nc32)O[C@@H]1CO
Standard InChI: InChI=1S/C13H14ClFN6O2/c1-13(2-3-16)6(4-22)23-11(8(13)15)21-5-18-7-9(17)19-12(14)20-10(7)21/h5-6,8,11,22H,2,4H2,1H3,(H2,17,19,20)/t6-,8-,11-,13-/m1/s1
Standard InChI Key: IDWNUBYMECZIHY-VHQAPHLWSA-N
Associated Targets(Human)
Capan-2 270 Activities
BXPC-3 2997 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Properties
| Molecular Weight: 340.75 | Molecular Weight (Monoisotopic): 340.0851 | AlogP: 1.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 122.87 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.20 | CX LogP: 0.55 | CX LogD: 0.55 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: 0.49 |
References
| 1. Labbé MO, Collins L, Lefebvre CA, Maharsy W, Beauregard J, Dostie S, Prévost M, Nemer M, Guindon Y.. (2020) Identification of a C3'-nitrile nucleoside analogue inhibitor of pancreatic cancer cell line growth., 30 (6): [PMID:32019711] [10.1016/j.bmcl.2020.126983] |
Source
Source(1):