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ID: ALA5288116
Max Phase: Preclinical
Molecular Formula: C19H19BrClN5O2S2
Molecular Weight: 528.88
Associated Items:
Canonical SMILES: CN(C)CCCOc1ccc(NC(=O)c2nnc(Sc3c(Cl)cncc3Br)s2)cc1
Standard InChI: InChI=1S/C19H19BrClN5O2S2/c1-26(2)8-3-9-28-13-6-4-12(5-7-13)23-17(27)18-24-25-19(30-18)29-16-14(20)10-22-11-15(16)21/h4-7,10-11H,3,8-9H2,1-2H3,(H,23,27)
Standard InChI Key: ZMLZIOGJWVYGPZ-UHFFFAOYSA-N
Molfile:
RDKit 2D 30 32 0 0 0 0 0 0 0 0999 V2000 5.4430 0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2294 1.1261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8129 1.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4325 1.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8491 0.7562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0521 0.9698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 0.3864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 0.5999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 0.0183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2946 0.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 1.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 1.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4581 1.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7166 1.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 0.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0865 -0.1392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 0.8711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7509 0.4003 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 0.8923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2155 0.6788 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4290 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8458 -0.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0488 -0.4880 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.0594 -1.4959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 -1.7095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4383 -1.1301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2294 -0.3324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8129 0.2508 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1726 1.6754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3472 1.6754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 8 13 2 0 14 11 1 0 15 14 1 0 15 16 2 0 17 15 1 0 17 18 1 0 19 18 1 0 19 20 1 0 20 21 1 0 22 21 2 0 22 23 1 0 24 22 1 0 25 24 2 0 26 25 1 0 27 26 2 0 21 27 1 0 27 28 1 0 29 19 2 0 29 30 1 0 30 17 2 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 528.88 | Molecular Weight (Monoisotopic): 526.9852 | AlogP: 5.08 | #Rotatable Bonds: 9 |
Polar Surface Area: 80.24 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
#RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 12.86 | CX Basic pKa: 9.26 | CX LogP: 4.17 | CX LogD: 2.31 |
Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.39 | Np Likeness Score: -1.85 |
1. Li P, Liu HM.. (2020) Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors., 191 [PMID:32092586] [10.1016/j.ejmech.2020.112107] |
Source(1):