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ID: ALA3732105
Max Phase: Preclinical
Molecular Formula: C25H18Cl6O7
Molecular Weight: 643.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)C1CC23C(Cl)C(Cl)C(Cl)C(Cl)C2(CC1c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12)C3(Cl)Cl
Standard InChI: InChI=1S/C25H18Cl6O7/c26-14-15(27)21(29)24-6-10(22(36)37)9(5-23(24,20(14)28)25(24,30)31)13-7-1-3-11(32)16(34)18(7)38-19-8(13)2-4-12(33)17(19)35/h1-4,9-10,14-15,20-21,32,34-35H,5-6H2,(H,36,37)
Standard InChI Key: PRQKLNWDZMXELK-UHFFFAOYSA-N
Associated Targets(Human)
Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 71 Activities
HL-60 67320 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: Small molecule | 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: 643.13 | Molecular Weight (Monoisotopic): 639.9184 | AlogP: 6.20 | #Rotatable Bonds: 2 |
| Polar Surface Area: 128.20 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.77 | CX Basic pKa: 2.20 | CX LogP: 5.29 | CX LogD: 1.37 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.15 | Np Likeness Score: 1.08 |
References
| 1. (2010) Compositions and methods for inhibiting g protein signaling, |
Source
Source(1):