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ID: ALA3357613
Max Phase: Preclinical
Molecular Formula: C27H26BrN5O6
Molecular Weight: 596.44
Molecule Type: Small molecule
Associated Items:
ID: ALA3357613
Max Phase: Preclinical
Molecular Formula: C27H26BrN5O6
Molecular Weight: 596.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(N[C@@H]1C[C@@H](C(=O)NC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1)c1ccc(O)cc1
Standard InChI: InChI=1S/C27H26BrN5O6/c28-24-11-21(39-32-24)13-30-26(36)23-10-19(31-25(35)17-5-7-20(34)8-6-17)14-33(23)27(37)38-15-16-9-18-3-1-2-4-22(18)29-12-16/h1-9,12,19,21,23,34H,10-11,13-15H2,(H,30,36)(H,31,35)/t19-,21+,23+/m1/s1
Standard InChI Key: QVOYKPGHRLCTID-NWSQWKLXSA-N
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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 |
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: 596.44 | Molecular Weight (Monoisotopic): 595.1066 | AlogP: 3.06 | #Rotatable Bonds: 7 |
Polar Surface Area: 142.45 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 8.47 | CX Basic pKa: 4.07 | CX LogP: 2.22 | CX LogD: 2.18 |
Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.38 | Np Likeness Score: -0.88 |
1. Klöck C, Herrera Z, Albertelli M, Khosla C.. (2014) Discovery of potent and specific dihydroisoxazole inhibitors of human transglutaminase 2., 57 (21): [PMID:25333388] [10.1021/jm501145a] |
Source(1):