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ID: ALA4585232
Max Phase: Preclinical
Molecular Formula: C18H26N6O
Molecular Weight: 342.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1nc(C(N)=O)c(Nc2cccc(C)c2)nc1NCCN(C)C
Standard InChI: InChI=1S/C18H26N6O/c1-5-14-17(20-9-10-24(3)4)23-18(15(22-14)16(19)25)21-13-8-6-7-12(2)11-13/h6-8,11H,5,9-10H2,1-4H3,(H2,19,25)(H2,20,21,23)
Standard InChI Key: VXDOHSJPPSBACW-UHFFFAOYSA-N
Associated Targets(Human)
EML4-ALK 350 Activities
NCI-H2228 1030 Activities
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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 |
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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: 342.45 | Molecular Weight (Monoisotopic): 342.2168 | AlogP: 2.16 | #Rotatable Bonds: 8 |
| Polar Surface Area: 96.17 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.72 | CX LogP: 3.54 | CX LogD: 2.20 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.68 | Np Likeness Score: -1.40 |
References
| 1. (2016) Diamino heterocyclic carboxamide compound, |
Source
Source(1):