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ID: ALA3426039
Max Phase: Preclinical
Molecular Formula: C21H25N3O2S
Molecular Weight: 383.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1CC[C@H](Nc2cc(=O)n(C)c3c(C)cc(-c4cncs4)cc23)CC1
Standard InChI: InChI=1S/C21H25N3O2S/c1-13-8-14(19-11-22-12-27-19)9-17-18(10-20(25)24(2)21(13)17)23-15-4-6-16(26-3)7-5-15/h8-12,15-16,23H,4-7H2,1-3H3/t15-,16-
Standard InChI Key: HJBLPDHCMRUFHW-WKILWMFISA-N
Associated Targets(Human)
Lymphocyte differentiation antigen CD38 364 Activities
Associated Targets(non-human)
ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 87 Activities
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MDCK 10148 Activities
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Mus musculus 284745 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: 383.52 | Molecular Weight (Monoisotopic): 383.1667 | AlogP: 4.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.85 | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -0.55 |
References
| 1. Haffner CD, Becherer JD, Boros EE, Cadilla R, Carpenter T, Cowan D, Deaton DN, Guo Y, Harrington W, Henke BR, Jeune MR, Kaldor I, Milliken N, Petrov KG, Preugschat F, Schulte C, Shearer BG, Shearer T, Smalley TL, Stewart EL, Stuart JD, Ulrich JC.. (2015) Discovery, Synthesis, and Biological Evaluation of Thiazoloquin(az)olin(on)es as Potent CD38 Inhibitors., 58 (8): [PMID:25828863] [10.1021/jm502009h] |
Source
Source(1):