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ID: ALA141695
Max Phase: Preclinical
Molecular Formula: C18H25N3O2
Molecular Weight: 315.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2[nH]cc3c2c1N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C3
Standard InChI: InChI=1S/C18H25N3O2/c1-10(2)16-18(23)20-13(9-22)7-12-8-19-14-6-5-11(3)17(15(12)14)21(16)4/h5-6,8,10,13,16,19,22H,7,9H2,1-4H3,(H,20,23)/t13-,16-/m0/s1
Standard InChI Key: HJKLPPNRFXMCTL-BBRMVZONSA-N
Associated Targets(non-human)
Protein kinase C gamma 137 Activities
Human gammaherpesvirus 4 1538 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: 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: 315.42 | Molecular Weight (Monoisotopic): 315.1947 | AlogP: 1.97 | #Rotatable Bonds: 2 |
| Polar Surface Area: 68.36 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.15 | CX Basic pKa: | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: 1.15 |
References
| 1. Irie K, Koizumi F, Iwata Y, Ishii T, Yanai Y, Nakamura Y, Ohigashi H, Wender PA. (1995) Synthesis and biological activities of new conformationally fixed analogues of ()-indolactam-V, the core structure of tumor-promoting teleocidins, 5 (5): [10.1016/0960-894X(95)00047-W] |
Source
Source(1):