ID: ALA3787242
Chembl Id: CHEMBL3787242
PubChem CID: 117886829
Max Phase: Preclinical
Molecular Formula: C13H16N4O3
Molecular Weight: 276.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2n1[C@@H]1C[C@]3(O)[C@@H](NC(=O)N3C)[C@@H]1NC2=O
Standard InChI: InChI=1S/C13H16N4O3/c1-6-3-4-7-11(18)14-9-8(17(6)7)5-13(20)10(9)15-12(19)16(13)2/h3-4,8-10,20H,5H2,1-2H3,(H,14,18)(H,15,19)/t8-,9-,10+,13+/m1/s1
Standard InChI Key: OSFVQNHQMNJMRP-DNJQJEMRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 276.30 | Molecular Weight (Monoisotopic): 276.1222 | AlogP: -0.43 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 86.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.37 | CX Basic pKa: ┄ | CX LogP: -0.59 | CX LogD: -0.59 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.60 | Np Likeness Score: 1.34 |
| 1. Jouanneau M, McClary B, Reyes JC, Chen R, Chen Y, Plunkett W, Cheng X, Milinichik AZ, Albone EF, Liu JO, Romo D.. (2016) Derivatization of agelastatin A leading to bioactive analogs and a trifunctional probe., 26 (8): [PMID:26951751] [10.1016/j.bmcl.2016.02.051] |
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