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SR-321
ID: ALA4531775
Max Phase: Preclinical
Molecular Formula: C28H31F3N4O2
Molecular Weight: 512.58
Molecule Type: Unknown
Associated Items:
ID: ALA4531775
Max Phase: Preclinical
Molecular Formula: C28H31F3N4O2
Molecular Weight: 512.58
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(NCCCC1CCCCC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
Standard InChI: InChI=1S/C28H31F3N4O2/c29-28(30,31)25-24(19-34-35(25)23-11-5-2-6-12-23)27(37)33-18-21-13-15-22(16-14-21)26(36)32-17-7-10-20-8-3-1-4-9-20/h2,5-6,11-16,19-20H,1,3-4,7-10,17-18H2,(H,32,36)(H,33,37)
Standard InChI Key: HMPXSYOFBMBHDF-UHFFFAOYSA-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 |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 512.58 | Molecular Weight (Monoisotopic): 512.2399 | AlogP: 5.91 | #Rotatable Bonds: 9 |
Polar Surface Area: 76.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 12.41 | CX Basic pKa: 0.17 | CX LogP: 5.66 | CX LogD: 5.66 |
Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.35 | Np Likeness Score: -1.41 |
1. Röhm S, Berger BT, Schröder M, Chaikuad A, Winkel R, Hekking KFW, Benningshof JJC, Müller G, Tesch R, Kudolo M, Forster M, Laufer S, Knapp S.. (2019) Fast Iterative Synthetic Approach toward Identification of Novel Highly Selective p38 MAP Kinase Inhibitors., 62 (23): [PMID:31702918] [10.1021/acs.jmedchem.9b01227] |
2. SGC Frankfurt. (2021) Data for DCP probe SR-318, [10.6019/CHEMBL4507315] |
3. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
4. Röhm S, Berger BT, Schröder M, Chatterjee D, Mathea S, Joerger AC, Pinkas DM, Bufton JC, Tjaden A, Kovooru L, Kudolo M, Pohl C, Bullock AN, Müller S, Laufer S, Knapp S.. (2021) Development of a Selective Dual Discoidin Domain Receptor (DDR)/p38 Kinase Chemical Probe., 64 (18.0): [PMID:34506142] [10.1021/acs.jmedchem.1c00868] |
5. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
6. EUbOPEN. (2023) Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5209897] |
7. EUbOPEN. (2023) Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210121] |
8. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source(4):