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(1S,2S)-1-carboxy-2-(carboxymethyl)butan-1-aminium
ID: ALA3559410
Chembl Id: CHEMBL3559410
PubChem CID: 12088795
Max Phase: Preclinical
Molecular Formula: C7H13NO4
Molecular Weight: 175.18
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC[C@@H](CC(=O)O)[C@H](N)C(=O)O
Standard InChI: InChI=1S/C7H13NO4/c1-2-4(3-5(9)10)6(8)7(11)12/h4,6H,2-3,8H2,1H3,(H,9,10)(H,11,12)/t4-,6-/m0/s1
Standard InChI Key: VIRPQHVGJLUBRH-NJGYIYPDSA-N
Associated Targets(Human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 175.18 | Molecular Weight (Monoisotopic): 175.0845 | AlogP: -0.10 | #Rotatable Bonds: 5 |
Polar Surface Area: 100.62 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 2.13 | CX Basic pKa: 9.59 | CX LogP: -2.44 | CX LogD: -5.20 |
Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.54 | Np Likeness Score: 1.02 |