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ID: ALA3219087
Max Phase: Preclinical
Molecular Formula: C31H39N5O5S
Molecular Weight: 593.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)c(OC)c1
Standard InChI: InChI=1S/C31H39N5O5S/c1-40-25-9-10-27(29(20-25)41-2)23-6-4-8-26(19-23)42(38,39)35-28(18-22-5-3-7-24(17-22)30(33)34)31(37)36-15-12-21(11-14-32)13-16-36/h3-10,17,19-21,28,35H,11-16,18,32H2,1-2H3,(H3,33,34)/t28-/m0/s1
Standard InChI Key: YLFDUDAILBTVGN-NDEPHWFRSA-N
Associated Targets(Human)
Matriptase 677 Activities
Coagulation factor X 9693 Activities
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Transmembrane protease serine 6 209 Activities
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Transmembrane protease serine 2 28 Activities
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Associated Targets(non-human)
Thrombin 1630 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 593.75 | Molecular Weight (Monoisotopic): 593.2672 | AlogP: 3.13 | #Rotatable Bonds: 12 |
| Polar Surface Area: 160.83 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.80 | CX Basic pKa: 11.49 | CX LogP: 2.00 | CX LogD: -2.44 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.19 | Np Likeness Score: -0.71 |
References
| 1. Hammami M, Ruhmann E, Maurer E, Heine A, Gutschow M, Klebe G, Steinmetzer T. (2012) New 3-amidinophenylalanine-derived inhibitors of matriptase, 3 (7): [10.1039/C2MD20074K] |
| 2. Paulsson-Habegger L, Snabaitis AK, Wren SP.. (2021) Enzyme inhibition as a potential therapeutic strategy to treat COVID-19 infection., 48 [PMID:34543844] [10.1016/j.bmc.2021.116389] |
Source
Source(1):