Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5085540
Max Phase: Preclinical
Molecular Formula: C42H59N7O9S3
Molecular Weight: 902.17
Molecule Type: Unknown
Associated Items:
ID: ALA5085540
Max Phase: Preclinical
Molecular Formula: C42H59N7O9S3
Molecular Weight: 902.17
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)cc32)CC1
Standard InChI: InChI=1S/C42H59N7O9S3/c1-61(53,54)48-15-11-32(12-16-48)49-27-34(29-5-4-6-30(25-29)41(43)59)33-10-9-31(26-36(33)49)45-39(51)13-17-55-19-21-57-23-24-58-22-20-56-18-14-44-38(50)8-3-2-7-37-40-35(28-60-37)46-42(52)47-40/h4-6,9-10,25-27,32,35,37,40H,2-3,7-8,11-24,28H2,1H3,(H2,43,59)(H,44,50)(H,45,51)(H2,46,47,52)/t35-,37-,40-/m0/s1
Standard InChI Key: PRINSBOFLYBYPO-CNACKESASA-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: 902.17 | Molecular Weight (Monoisotopic): 901.3536 | AlogP: 3.78 | #Rotatable Bonds: 25 |
Polar Surface Area: 204.58 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 5 |
#RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 12.59 | CX Basic pKa: | CX LogP: 1.16 | CX LogD: 1.16 |
Aromatic Rings: 3 | Heavy Atoms: 61 | QED Weighted: 0.05 | Np Likeness Score: -1.11 |
1. (2020) Ash1l inhibitors and methods of treatment therewith, |
Source(1):