| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4573129
Max Phase: Preclinical
Molecular Formula: C25H22ClNO2
Molecular Weight: 403.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc2c3c(c1)C1C=CCC1C(c1ccccc1Cl)N3CC1CC=CC21
Standard InChI: InChI=1S/C25H22ClNO2/c26-22-10-2-1-6-19(22)23-18-9-4-8-17(18)21-12-15(25(28)29)11-20-16-7-3-5-14(16)13-27(23)24(20)21/h1-4,6-8,10-12,14,16-18,23H,5,9,13H2,(H,28,29)
Standard InChI Key: RKRFFBBVYHOUSA-UHFFFAOYSA-N
Associated Targets(Human)
Son of sevenless homolog 1 1023 Activities
Transforming protein p21/H-Ras-1 138 Activities
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Intersectin-1 4 Activities
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Associated Targets(non-human)
Son of sevenless homolog 1 21 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: 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: 403.91 | Molecular Weight (Monoisotopic): 403.1339 | AlogP: 5.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.54 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.63 | CX Basic pKa: 0.00 | CX LogP: 5.64 | CX LogD: 2.94 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: 0.09 |
References
| 1. (2016) Sos1 inhibitors for cancer treatment, |
Source
Source(1):