| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4874285
Max Phase: Preclinical
Molecular Formula: C30H32F3N9O4S
Molecular Weight: 671.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCC(=O)N(c1ccc(-c2cnc(OC)nc2)cn1)[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3cncc(S(N)(=O)=O)c3)n2)CC1
Standard InChI: InChI=1S/C30H32F3N9O4S/c1-3-4-26(43)42(25-10-5-18(13-36-25)20-14-38-29(46-2)39-15-20)22-8-6-21(7-9-22)40-28-37-17-24(30(31,32)33)27(41-28)19-11-23(16-35-12-19)47(34,44)45/h5,10-17,21-22H,3-4,6-9H2,1-2H3,(H2,34,44,45)(H,37,40,41)/t21-,22-
Standard InChI Key: QEIOBJMMEXZZTA-HZCBDIJESA-N
Associated Targets(Human)
CDK12/Cyclin K 892 Activities
A2780 11979 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: Unknown | 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: 671.71 | Molecular Weight (Monoisotopic): 671.2250 | AlogP: 4.62 | #Rotatable Bonds: 10 |
| Polar Surface Area: 179.07 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.35 | CX Basic pKa: 3.52 | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.24 | Np Likeness Score: -1.35 |
References
| 1. (2019) Heterocyclic compound, |
Source
Source(1):