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ID: ALA4789469
Max Phase: Preclinical
Molecular Formula: C21H19ClFN7O2
Molecular Weight: 455.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(C)(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12
Standard InChI: InChI=1S/C21H19ClFN7O2/c1-21(2,32-3)18-14-8-12(23)4-5-16(14)24-11-17(18)29-20(31)28-13-9-15(22)19(25-10-13)30-26-6-7-27-30/h4-11H,1-3H3,(H2,28,29,31)
Standard InChI Key: NQVBBLHAWXZJRX-UHFFFAOYSA-N
Associated Targets(Human)
MALT1 Tchem Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (705 Activities)
OCI-Ly3 (192 Activities)
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CTSD Tchem Cathepsin D (3201 Activities)
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CTSE Tchem Cathepsin E (189 Activities)
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F2 Tclin Thrombin (11687 Activities)
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F10 Tclin Coagulation factor X (9693 Activities)
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CTSG Tchem Cathepsin G (2304 Activities)
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KLK1 Tchem Kallikrein 1 (594 Activities)
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KLK2 Tchem Kallikrein 2 (35 Activities)
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PRSS1 Tclin Trypsin (2137 Activities)
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PLAU Tchem Urokinase-type plasminogen activator (2016 Activities)
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CTSB Tchem Cathepsin B (3822 Activities)
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CTSH Tchem Cathepsin H (179 Activities)
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CTSK Tchem Cathepsin K (3011 Activities)
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CTSL Tclin Cathepsin L (3852 Activities)
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CTSS Tchem Cathepsin S (3285 Activities)
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CTSV Tchem Cathepsin L2 (273 Activities)
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CASP1 Tchem Caspase-1 (6235 Activities)
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CASP2 Tchem Caspase-2 (173 Activities)
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CASP3 Tchem Caspase-3 (3632 Activities)
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CASP4 Tchem Caspase-4 (79 Activities)
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CASP5 Tchem Caspase-5 (109 Activities)
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CASP6 Tchem Caspase-6 (1213 Activities)
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CASP7 Tchem Caspase-7 (3146 Activities)
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CASP8 Tchem Caspase-8 (1006 Activities)
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CASP9 Tchem Caspase-9 (154 Activities)
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CASP10 Tchem Caspase-10 (22 Activities)
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LGMN Tchem Legumain (255 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
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Properties
| Molecular Weight: 455.88 | Molecular Weight (Monoisotopic): 455.1273 | AlogP: 4.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.85 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.30 | CX Basic pKa: 2.59 | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -1.61 |
References
| 1. Scott DA,Hatcher JM,Liu H,Fu M,Du G,Fontán L,Us I,Casalena G,Qiao Q,Wu H,Melnick A,Gray NS. (2019) Quinoline and thiazolopyridine allosteric inhibitors of MALT1., 29 (14.0): [PMID:31129051] [10.1016/j.bmcl.2019.05.040] |
Source
Source(1):