Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3925295
Max Phase: Preclinical
Molecular Formula: C11H13N3O5
Molecular Weight: 267.24
Molecule Type: Small molecule
Associated Items:
ID: ALA3925295
Max Phase: Preclinical
Molecular Formula: C11H13N3O5
Molecular Weight: 267.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CNC(=O)Nc1cccc(C(=O)O)c1)C(=O)O
Standard InChI: InChI=1S/C11H13N3O5/c12-8(10(17)18)5-13-11(19)14-7-3-1-2-6(4-7)9(15)16/h1-4,8H,5,12H2,(H,15,16)(H,17,18)(H2,13,14,19)/t8-/m0/s1
Standard InChI Key: IRJUNXCLBAMMAX-QMMMGPOBSA-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: Small molecule | 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: 267.24 | Molecular Weight (Monoisotopic): 267.0855 | AlogP: -0.08 | #Rotatable Bonds: 5 |
Polar Surface Area: 141.75 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 5 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 1.57 | CX Basic pKa: 8.50 | CX LogP: -2.67 | CX LogD: -5.85 |
Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.50 | Np Likeness Score: -0.79 |
1. (2016) Alkylamine derivative, |
Source(1):