| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266084
Max Phase: Preclinical
Molecular Formula: C29H29FN6O3
Molecular Weight: 528.59
Associated Items:
Representations
Canonical SMILES: COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cccnc3C)cc2N2C[C@@H](N)C[C@H]2CO)n1
Standard InChI: InChI=1S/C29H29FN6O3/c1-17-21(5-4-11-32-17)18-8-9-23(25(13-18)36-15-19(31)14-20(36)16-37)35-29(38)24-10-12-33-28(34-24)27-22(30)6-3-7-26(27)39-2/h3-13,19-20,37H,14-16,31H2,1-2H3,(H,35,38)/t19-,20-/m0/s1
Standard InChI Key: BLLJUCXNHUVEHL-PMACEKPBSA-N
Associated Targets(Human)
MAP4K1 Tchem Mitogen-activated protein kinase kinase kinase kinase 1 (947 Activities)
NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAP4K2 Tchem Mitogen-activated protein kinase kinase kinase kinase 2 (2692 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
STK4 Tchem Serine/threonine-protein kinase MST1 (2643 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
KCNH2 Tclin HERG (29587 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 528.59 | Molecular Weight (Monoisotopic): 528.2285 | AlogP: 3.81 | #Rotatable Bonds: 7 |
| Polar Surface Area: 126.49 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.96 | CX Basic pKa: 9.52 | CX LogP: 3.15 | CX LogD: 1.06 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.33 | Np Likeness Score: -0.87 |
References
| 1. Sokolsky A, Vechorkin O, Hummel JR, Styduhar ED, Wang A, Nguyen MH, Ye HF, Liu K, Zhang K, Pan J, Ye Q, Atasoylu O, Behshad E, He X, Conlen P, Stump K, Ye M, Diamond S, Covington M, Yeleswaram S, Yao W.. (2023) Potent and Selective Biaryl Amide Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1)., 14 (1.0): [PMID:36655134] [10.1021/acsmedchemlett.2c00241] |
Source
Source(1):