Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4459681
Max Phase: Preclinical
Molecular Formula: C16H20N4O4
Molecular Weight: 332.36
Molecule Type: Unknown
Associated Items:
ID: ALA4459681
Max Phase: Preclinical
Molecular Formula: C16H20N4O4
Molecular Weight: 332.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)[C@H](N)C(=O)NCc1ccc(-c2cncc(C(=O)O)c2N)o1
Standard InChI: InChI=1S/C16H20N4O4/c1-8(2)13(17)15(21)20-5-9-3-4-12(24-9)10-6-19-7-11(14(10)18)16(22)23/h3-4,6-8,13H,5,17H2,1-2H3,(H2,18,19)(H,20,21)(H,22,23)/t13-/m0/s1
Standard InChI Key: XFELEBVIAJZIEI-ZDUSSCGKSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 332.36 | Molecular Weight (Monoisotopic): 332.1485 | AlogP: 1.22 | #Rotatable Bonds: 6 |
Polar Surface Area: 144.47 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 4 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 2.72 | CX Basic pKa: 8.69 | CX LogP: -1.20 | CX LogD: -1.97 |
Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -0.63 |
1. Yamada K, Nakazawa M, Matsumoto K, Tagami U, Hirokawa T, Homma K, Mori S, Matsumoto R, Saikawa W, Kitajima S.. (2019) Unnatural Tripeptides as Potent Positive Allosteric Modulators of T1R2/T1R3., 10 (5): [PMID:31098002] [10.1021/acsmedchemlett.9b00051] |
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