ID: ALA4802044
Chembl Id: CHEMBL4802044
PubChem CID: 162677479
Max Phase: Preclinical
Molecular Formula: C19H26N4OS
Molecular Weight: 358.51
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)Nc1nc(CN2CCC[C@H](Cc3cc(C)nc(C)c3)C2)cs1
Standard InChI: InChI=1S/C19H26N4OS/c1-13-7-17(8-14(2)20-13)9-16-5-4-6-23(10-16)11-18-12-25-19(22-18)21-15(3)24/h7-8,12,16H,4-6,9-11H2,1-3H3,(H,21,22,24)/t16-/m1/s1
Standard InChI Key: VKYYOTCDIVOPRO-MRXNPFEDSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 358.51 | Molecular Weight (Monoisotopic): 358.1827 | AlogP: 3.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.09 | CX Basic pKa: 7.27 | CX LogP: 2.05 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.89 | Np Likeness Score: -1.79 |
| 1. SGC Frankfurt. (2021) Data for DCP probe JNJ-65355394, [10.6019/CHEMBL4800731] |
| 2. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 3. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source(2):
