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ID: ALA5092259
Max Phase: Preclinical
Molecular Formula: C19H19N7O2
Molecular Weight: 377.41
Molecule Type: Unknown
Associated Items:
ID: ALA5092259
Max Phase: Preclinical
Molecular Formula: C19H19N7O2
Molecular Weight: 377.41
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CNc1nc(Nc2ccc(N3CCCC3=O)cc2OC)nc2[nH]cc(C#N)c12
Standard InChI: InChI=1S/C19H19N7O2/c1-21-17-16-11(9-20)10-22-18(16)25-19(24-17)23-13-6-5-12(8-14(13)28-2)26-7-3-4-15(26)27/h5-6,8,10H,3-4,7H2,1-2H3,(H3,21,22,23,24,25)
Standard InChI Key: MOBTUTZGYGGLCO-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 |
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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: 377.41 | Molecular Weight (Monoisotopic): 377.1600 | AlogP: 2.75 | #Rotatable Bonds: 5 |
Polar Surface Area: 118.96 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 11.01 | CX Basic pKa: 4.37 | CX LogP: 1.73 | CX LogD: 1.73 |
Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -1.39 |
1. Lee Y, Kim H, Kim H, Cho HY, Jee JG, Seo KA, Son JB, Ko E, Choi HG, Kim ND, Kim I.. (2021) X-ray Crystal Structure-Guided Design and Optimization of 7H-Pyrrolo[2,3-d]pyrimidine-5-carbonitrile Scaffold as a Potent and Orally Active Monopolar Spindle 1 Inhibitor., 64 (10.0): [PMID:33942608] [10.1021/acs.jmedchem.1c00542] |
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