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SR-302
ID: ALA4591082
Max Phase: Preclinical
Molecular Formula: C32H42N6O5S
Molecular Weight: 622.79
Molecule Type: Unknown
Associated Items:
ID: ALA4591082
Max Phase: Preclinical
Molecular Formula: C32H42N6O5S
Molecular Weight: 622.79
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CS(=O)(=O)N1CCCC(NC(=O)[C@H](CCC2CCCCC2)NC(=O)c2ccc(CNC(=O)c3cnc4ccccn34)cc2)C1
Standard InChI: InChI=1S/C32H42N6O5S/c1-44(42,43)37-18-7-10-26(22-37)35-31(40)27(17-14-23-8-3-2-4-9-23)36-30(39)25-15-12-24(13-16-25)20-34-32(41)28-21-33-29-11-5-6-19-38(28)29/h5-6,11-13,15-16,19,21,23,26-27H,2-4,7-10,14,17-18,20,22H2,1H3,(H,34,41)(H,35,40)(H,36,39)/t26?,27-/m0/s1
Standard InChI Key: WGMNFJAFXXXRLZ-GEVKEYJPSA-N
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Natural Product: No | Oral: No | Chemical Probe: Yes | 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: 622.79 | Molecular Weight (Monoisotopic): 622.2937 | AlogP: 3.26 | #Rotatable Bonds: 11 |
Polar Surface Area: 141.98 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 4.61 | CX LogP: 1.79 | CX LogD: 1.79 |
Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.30 | Np Likeness Score: -1.49 |
1. SGC Frankfurt. (2021) Data for DCP probe SR-302, [10.6019/CHEMBL4507324] |
2. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
3. 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] |
4. (2022) Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (NanoBRET), [10.6019/CHEMBL5058541] |
5. EUbOPEN. (2023) Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210121] |
6. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
7. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source(4):