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ID: ALA4447582
Max Phase: Preclinical
Molecular Formula: C37H39N7O
Molecular Weight: 597.77
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1c(C#Cc2cnc3cnc(-c4ccc(N)cc4)cn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(C)C)c1
Standard InChI: InChI=1S/C37H39N7O/c1-25(2)30-18-27(23-43-16-14-42(4)15-17-43)19-32(20-30)41-37(45)34-7-5-6-28(26(34)3)10-13-33-21-40-36-22-39-35(24-44(33)36)29-8-11-31(38)12-9-29/h5-9,11-12,18-22,24-25H,14-17,23,38H2,1-4H3,(H,41,45)
Standard InChI Key: KDFREDAEEQQCFD-UHFFFAOYSA-N
Associated Targets(Human)
NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
NTRK2 Tclin Neurotrophic tyrosine kinase receptor type 2 (3279 Activities)
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NTRK3 Tclin NT-3 growth factor receptor (2338 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
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SH-SY5Y (11521 Activities)
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PLCG1 Tchem Phospholipase C-gamma-1 (184 Activities)
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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: 597.77 | Molecular Weight (Monoisotopic): 597.3216 | AlogP: 5.81 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.79 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.80 | CX LogP: 5.43 | CX LogD: 4.88 |
| Aromatic Rings: 5 | Heavy Atoms: 45 | QED Weighted: 0.19 | Np Likeness Score: -1.17 |
References
| 1. Cui S, Wang Y, Wang Y, Tang X, Ren X, Zhang L, Xu Y, Zhang Z, Zhang ZM, Lu X, Ding K.. (2019) Design, synthesis and biological evaluation of 3-(imidazo[1,2-a]pyrazin-3-ylethynyl)-2-methylbenzamides as potent and selective pan-tropomyosin receptor kinase (TRK) inhibitors., 179 [PMID:31271959] [10.1016/j.ejmech.2019.06.064] |
Source
Source(1):