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ID: ALA3946148
Max Phase: Preclinical
Molecular Formula: C44H47ClN6O9S
Molecular Weight: 871.41
Molecule Type: Small molecule
Associated Items:
ID: ALA3946148
Max Phase: Preclinical
Molecular Formula: C44H47ClN6O9S
Molecular Weight: 871.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5COCCO5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]ncc45)c3)CC2)=C(c2ccc(Cl)cc2)C1
Standard InChI: InChI=1S/C44H47ClN6O9S/c1-44(2)15-14-30(36(24-44)29-6-8-31(45)9-7-29)26-49-16-18-50(19-17-49)32-10-12-35(42(22-32)60-40-5-3-4-38-37(40)25-46-47-38)43(52)48-61(55,56)34-11-13-41(39(23-34)51(53)54)59-28-33-27-57-20-21-58-33/h3-13,22-23,25,33H,14-21,24,26-28H2,1-2H3,(H,46,47)(H,48,52)
Standard InChI Key: MZHPZOAVIRBKCI-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 871.41 | Molecular Weight (Monoisotopic): 870.2814 | AlogP: 7.62 | #Rotatable Bonds: 13 |
Polar Surface Area: 178.46 | Molecular Species: ACID | HBA: 12 | HBD: 2 |
#RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 4.17 | CX Basic pKa: 7.96 | CX LogP: 5.93 | CX LogD: 6.05 |
Aromatic Rings: 5 | Heavy Atoms: 61 | QED Weighted: 0.09 | Np Likeness Score: -1.10 |
1. (2015) Bcl-2-selective apoptosis-inducing agents for the treatment of cancer and immune diseases, |
Source(1):