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ID: ALA4535743
Max Phase: Preclinical
Molecular Formula: C28H16O5
Molecular Weight: 432.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccccc1-c1c2ccc3cc(O)ccc3c2oc2c1ccc1cc(=O)ccc12
Standard InChI: InChI=1S/C28H16O5/c29-17-7-11-19-15(13-17)5-9-23-25(21-3-1-2-4-22(21)28(31)32)24-10-6-16-14-18(30)8-12-20(16)27(24)33-26(19)23/h1-14,29H,(H,31,32)
Standard InChI Key: LFZLBQHTPRXHSQ-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: Yes | 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: 432.43 | Molecular Weight (Monoisotopic): 432.0998 | AlogP: 6.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.74 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.62 | CX Basic pKa: | CX LogP: 4.19 | CX LogD: 0.85 |
| Aromatic Rings: 6 | Heavy Atoms: 33 | QED Weighted: 0.25 | Np Likeness Score: 0.55 |
References
| 1. (2016) Sos1 inhibitors for cancer treatment, |
Source
Source(1):