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ID: ALA4565072
Max Phase: Preclinical
Molecular Formula: C18H33FN6O3
Molecular Weight: 400.50
Molecule Type: Unknown
Associated Items:
ID: ALA4565072
Max Phase: Preclinical
Molecular Formula: C18H33FN6O3
Molecular Weight: 400.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)CF)C(C)C
Standard InChI: InChI=1S/C18H33FN6O3/c1-11(2)15(22-3)17(28)25-9-5-7-13(25)16(27)24-12(14(26)10-19)6-4-8-23-18(20)21/h11-13,15,22H,4-10H2,1-3H3,(H,24,27)(H4,20,21,23)/t12-,13-,15-/m0/s1
Standard InChI Key: XFSAHYSRADWIEC-YDHLFZDLSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 400.50 | Molecular Weight (Monoisotopic): 400.2598 | AlogP: -0.49 | #Rotatable Bonds: 11 |
Polar Surface Area: 140.41 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
#RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 12.90 | CX Basic pKa: 11.94 | CX LogP: -0.88 | CX LogD: -4.41 |
Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.18 | Np Likeness Score: 0.04 |
1. Hatcher JM, Du G, Fontán L, Us I, Qiao Q, Chennamadhavuni S, Shao J, Wu H, Melnick A, Gray NS, Scott DA.. (2019) Peptide-based covalent inhibitors of MALT1 paracaspase., 29 (11): [PMID:30954428] [10.1016/j.bmcl.2019.03.046] |
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