| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5194549
Max Phase: Preclinical
Molecular Formula: C33H23ClF2N4O3S
Molecular Weight: 629.09
Associated Items:
Representations
Canonical SMILES: O=C1NC(c2cccc(Nc3ccc(F)c(F)c3)n2)(c2cccc(Oc3ccccc3)n2)CC(O)=C1Sc1ccccc1Cl
Standard InChI: InChI=1S/C33H23ClF2N4O3S/c34-22-10-4-5-11-26(22)44-31-25(41)19-33(40-32(31)42,28-13-7-15-30(39-28)43-21-8-2-1-3-9-21)27-12-6-14-29(38-27)37-20-16-17-23(35)24(36)18-20/h1-18,41H,19H2,(H,37,38)(H,40,42)
Standard InChI Key: VFTRNEGLUGPGEU-UHFFFAOYSA-N
Associated Targets(Human)
L-lactate dehydrogenase A chain 1573 Activities
L-lactate dehydrogenase B chain 463 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: | 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: 629.09 | Molecular Weight (Monoisotopic): 628.1147 | AlogP: 8.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 96.37 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.65 | CX Basic pKa: 4.14 | CX LogP: 7.22 | CX LogD: 5.60 |
| Aromatic Rings: 5 | Heavy Atoms: 44 | QED Weighted: 0.16 | Np Likeness Score: -1.20 |
References
| 1. Wei B, Robarge K, Labadie SS, Chen J, Corson LB, DiPasquale A, Dragovich PS, Eigenbrot C, Evangelista M, Fauber BP, Hitz A, Hong R, Lai KW, Liu W, Ma S, Malek S, O'Brien T, Pang J, Peterson D, Salphati L, Sampath D, Sideris S, Ultsch M, Xu Z, Yen I, Yu D, Yue Q, Zhou A, Purkey HE.. (2022) Structure-based optimization of hydroxylactam as potent, cell-active inhibitors of lactate dehydrogenase., 59 [PMID:35065235] [10.1016/j.bmcl.2022.128576] |
| 2. Wei B, Robarge K, Labadie SS, Chen J, Corson LB, DiPasquale A, Dragovich PS, Eigenbrot C, Evangelista M, Fauber BP, Hitz A, Hong R, Lai KW, Liu W, Ma S, Malek S, O'Brien T, Pang J, Peterson D, Salphati L, Sampath D, Sideris S, Ultsch M, Xu Z, Yen I, Yu D, Yue Q, Zhou A, Purkey HE.. (2022) Structure-based optimization of hydroxylactam as potent, cell-active inhibitors of lactate dehydrogenase., 59 [PMID:35065235] [10.1016/j.bmcl.2022.128576] |
Source
Source(1):