Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5087846
Max Phase: Preclinical
Molecular Formula: C42H49F2N5O3S2
Molecular Weight: 774.02
Molecule Type: Unknown
Associated Items:
ID: ALA5087846
Max Phase: Preclinical
Molecular Formula: C42H49F2N5O3S2
Molecular Weight: 774.02
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(C)c1cccc2c(S(=O)(=O)NCCCCCCCCC(=O)Nc3ccc4c(-c5cccc(C(N)=S)c5)cn(C5CCC(F)(F)CC5)c4c3)cccc12
Standard InChI: InChI=1S/C42H49F2N5O3S2/c1-48(2)37-16-10-15-35-33(37)14-11-17-39(35)54(51,52)46-25-8-6-4-3-5-7-18-40(50)47-31-19-20-34-36(29-12-9-13-30(26-29)41(45)53)28-49(38(34)27-31)32-21-23-42(43,44)24-22-32/h9-17,19-20,26-28,32,46H,3-8,18,21-25H2,1-2H3,(H2,45,53)(H,47,50)
Standard InChI Key: RLRZJZMIPHMQRA-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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: 774.02 | Molecular Weight (Monoisotopic): 773.3245 | AlogP: 9.56 | #Rotatable Bonds: 16 |
Polar Surface Area: 109.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
#RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 9.91 | CX Basic pKa: 4.63 | CX LogP: 8.56 | CX LogD: 8.56 |
Aromatic Rings: 5 | Heavy Atoms: 54 | QED Weighted: 0.07 | Np Likeness Score: -0.99 |
1. (2020) Ash1l inhibitors and methods of treatment therewith, |
Source(1):