Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4777304
Max Phase: Preclinical
Molecular Formula: C31H35F3N6O3S
Molecular Weight: 628.72
Molecule Type: Unknown
Associated Items:
ID: ALA4777304
Max Phase: Preclinical
Molecular Formula: C31H35F3N6O3S
Molecular Weight: 628.72
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)n1c(=O)c(-c2c(F)cc(NS(=O)(=O)Cc3ccc(F)cc3)cc2F)cc2cnc(N[C@H]3CC[C@H](N(C)C)CC3)nc21
Standard InChI: InChI=1S/C31H35F3N6O3S/c1-18(2)40-29-20(16-35-31(37-29)36-22-9-11-24(12-10-22)39(3)4)13-25(30(40)41)28-26(33)14-23(15-27(28)34)38-44(42,43)17-19-5-7-21(32)8-6-19/h5-8,13-16,18,22,24,38H,9-12,17H2,1-4H3,(H,35,36,37)/t22-,24-
Standard InChI Key: KXRGJOFBTUDTEE-HCGLCNNCSA-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: 628.72 | Molecular Weight (Monoisotopic): 628.2443 | AlogP: 5.68 | #Rotatable Bonds: 9 |
Polar Surface Area: 109.22 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 7.94 | CX Basic pKa: 10.22 | CX LogP: 3.22 | CX LogD: 2.58 |
Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.25 | Np Likeness Score: -1.45 |
1. Sabnis RW. (2020) Novel Pyrido-pyrimidinones and Pteridinones as Endoribonuclease Inositol Requiring Enzyme 1 (IRE1α) Inhibitors for Treating Cancer., 11 (12.0): [PMID:33335645] [10.1021/acsmedchemlett.0c00499] |
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