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ID: ALA5306577
Max Phase: Preclinical
Molecular Formula: C19H26N4O
Molecular Weight: 326.44
Associated Items:
ID: ALA5306577
Max Phase: Preclinical
Molecular Formula: C19H26N4O
Molecular Weight: 326.44
Associated Items:
Canonical SMILES: CCC[C@H]1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2
Standard InChI: InChI=1S/C19H26N4O/c1-2-3-13-11-21-12-15-16(13)22-18(24)14(10-20)17(15)23-8-6-19(4-5-19)7-9-23/h13,21H,2-9,11-12H2,1H3,(H,22,24)/t13-/m0/s1
Standard InChI Key: NPPMVTBTTJNVKP-ZDUSSCGKSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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: 326.44 | Molecular Weight (Monoisotopic): 326.2107 | AlogP: 2.61 | #Rotatable Bonds: 3 |
Polar Surface Area: 71.92 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 7.05 | CX Basic pKa: 9.19 | CX LogP: -0.09 | CX LogD: -0.20 |
Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.90 | Np Likeness Score: -0.09 |
1. SGC Frankfurt. (2023) Data for DCP probe BAY-7081, [10.6019/CHEMBL5303765] |
Source(1):