ID: ALA4435089
Chembl Id: CHEMBL4435089
PubChem CID: 69629843
Max Phase: Preclinical
Molecular Formula: C17H13IN4O
Molecular Weight: 416.22
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1N=C2C=CC(I)=CC2C1NNc1cccc2cccnc12
Standard InChI: InChI=1S/C17H13IN4O/c18-11-6-7-13-12(9-11)16(17(23)20-13)22-21-14-5-1-3-10-4-2-8-19-15(10)14/h1-9,12,16,21-22H
Standard InChI Key: JNAFOJHNXRPUGO-UHFFFAOYSA-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: Unknown | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 416.22 | Molecular Weight (Monoisotopic): 416.0134 | AlogP: 3.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.38 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.39 | CX LogP: 2.68 | CX LogD: 2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -0.51 |
| 1. (2012) Entpd5 inhibitors, |
Source(1):
