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ID: ALA4570801
Max Phase: Preclinical
Molecular Formula: C25H20ClFN4O2
Molecular Weight: 462.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
Standard InChI: InChI=1S/C25H20ClFN4O2/c1-2-21(33)30-7-9-31(10-8-30)25-19-13-20(26)22(23(27)24(19)28-14-29-25)18-12-16(32)11-15-5-3-4-6-17(15)18/h2-6,11-14,32H,1,7-10H2
Standard InChI Key: JIPIHCUZVBBERR-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H1792 313 Activities
NCI-H358 882 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: 462.91 | Molecular Weight (Monoisotopic): 462.1259 | AlogP: 4.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.45 | CX Basic pKa: 1.13 | CX LogP: 5.04 | CX LogD: 5.03 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -0.56 |
References
| 1. (2018) Novel benzylamino substituted quinazolines and derivatives as sos1 inhibitors, |
Source
Source(1):