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ID: ALA420061
Max Phase: Preclinical
Molecular Formula: C8H17N3O3
Molecular Weight: 203.24
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Gly-Lys
Synonyms from Alternative Forms(1):
Canonical SMILES: NCCCC[C@H](NC(=O)CN)C(=O)O
Standard InChI: InChI=1S/C8H17N3O3/c9-4-2-1-3-6(8(13)14)11-7(12)5-10/h6H,1-5,9-10H2,(H,11,12)(H,13,14)/t6-/m0/s1
Standard InChI Key: IKAIKUBBJHFNBZ-LURJTMIESA-N
Associated Targets(Human)
Angiotensin-converting enzyme 1423 Activities
Mast cell carboxypeptidase A 9 Activities
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Oligopeptide transporter small intestine isoform 922 Activities
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Associated Targets(non-human)
Angiotensin-converting enzyme 2863 Activities
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Oligopeptide transporter, kidney isoform 114 Activities
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Solute carrier family 15 member 1 124 Activities
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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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Properties
| Molecular Weight: 203.24 | Molecular Weight (Monoisotopic): 203.1270 | AlogP: -1.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 118.44 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.80 | CX Basic pKa: 10.21 | CX LogP: -4.16 | CX LogD: -4.89 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.38 | Np Likeness Score: 0.44 |
References
| 1. Collantes ER, Dunn WJ.. (1995) Amino acid side chain descriptors for quantitative structure-activity relationship studies of peptide analogues., 38 (14): [PMID:7629809] [10.1021/jm00014a022] |
| 2. Ishchenko AV, Shakhnovich EI.. (2002) SMall Molecule Growth 2001 (SMoG2001): an improved knowledge-based scoring function for protein-ligand interactions., 45 (13): [PMID:12061879] [10.1021/jm0105833] |
| 3. Vig BS, Stouch TR, Timoszyk JK, Quan Y, Wall DA, Smith RL, Faria TN.. (2006) Human PEPT1 pharmacophore distinguishes between dipeptide transport and binding., 49 (12): [PMID:16759105] [10.1021/jm0511029] |
| 4. Wang Z, Zhang S, Jin H, Wang W, Huo J, Zhou L, Wang Y, Feng F, Zhang L.. (2011) Angiotensin-I-converting enzyme inhibitory peptides: Chemical feature based pharmacophore generation., 46 (8): [PMID:21621881] [10.1016/j.ejmech.2011.05.007] |
| 5. Terada T, Sawada K, Irie M, Saito H, Hashimoto Y, Inui K.. (2000) Structural requirements for determining the substrate affinity of peptide transporters PEPT1 and PEPT2., 440 (1): [PMID:11007306] [10.1007/s004240000339] |
Source
Source(2):