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BAY-694
ID: ALA4539943
Max Phase: Preclinical
Molecular Formula: C28H31N3O6
Molecular Weight: 505.57
Molecule Type: Unknown
Associated Items:
ID: ALA4539943
Max Phase: Preclinical
Molecular Formula: C28H31N3O6
Molecular Weight: 505.57
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1
Standard InChI: InChI=1S/C28H31N3O6/c32-26(19-5-8-21(9-6-19)37-16-13-18-11-14-36-15-12-18)23-10-7-20(25(23)28(34)35)17-31-27(33)22-3-1-2-4-24(22)29-30-31/h1-6,8-9,18,20,23,25H,7,10-17H2,(H,34,35)/t20-,23-,25-/m1/s1
Standard InChI Key: ZGBAPSHWPBXEKN-QFZRFWILSA-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: 505.57 | Molecular Weight (Monoisotopic): 505.2213 | AlogP: 3.60 | #Rotatable Bonds: 9 |
Polar Surface Area: 120.61 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 3.46 | CX Basic pKa: | CX LogP: 4.51 | CX LogD: 1.13 |
Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.44 | Np Likeness Score: -0.61 |
1. SGC Frankfurt. (2021) Data for DCP probe BAY-7598, [10.6019/CHEMBL4507264] |
2. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
3. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
4. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
5. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source(3):