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1-(2-ammonio-5-oxido-5-oxopentanoyl)pyrrolidine-2-carboxylate
ID: ALA2372590
Cas Number: 41745-47-5
PubChem CID: 11218768
Max Phase: Preclinical
Molecular Formula: C10H16N2O5
Molecular Weight: 244.25
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers
Canonical SMILES: N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
Standard InChI: InChI=1S/C10H16N2O5/c11-6(3-4-8(13)14)9(15)12-5-1-2-7(12)10(16)17/h6-7H,1-5,11H2,(H,13,14)(H,16,17)/t6-,7-/m0/s1
Standard InChI Key: YBTCBQBIJKGSJP-BQBZGAKWSA-N
Molfile:
RDKit 2D
17 17 0 0 0 0 0 0 0 0999 V2000
-0.6458 -0.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3583 -1.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1125 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5125 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7958 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0708 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 -1.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7833 -1.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0917 -2.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 1.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3292 -1.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5083 1.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0708 0.1583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5583 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7875 0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 1 1 0
3 4 1 1
5 15 1 0
6 2 1 0
7 2 2 0
8 6 1 0
9 4 1 0
10 5 1 0
11 4 2 0
12 5 2 0
6 13 1 1
14 1 1 0
15 13 1 0
16 3 1 0
17 14 1 0
16 17 1 0
M END
Associated Targets(Human)
Molecule Features
Natural Product: Yes | 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: 244.25 | Molecular Weight (Monoisotopic): 244.1059 | AlogP: -0.75 | #Rotatable Bonds: 5 |
Polar Surface Area: 120.93 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 3.29 | CX Basic pKa: 8.44 | CX LogP: -3.74 | CX LogD: -6.59 |
Aromatic Rings: ┄ | Heavy Atoms: 17 | QED Weighted: 0.58 | Np Likeness Score: 0.29 |
References
1. Gebauer S, Knütter I, Hartrodt B, Brandsch M, Neubert K, Thondorf I.. (2003) Three-dimensional quantitative structure-activity relationship analyses of peptide substrates of the mammalian H+/peptide cotransporter PEPT1., 46 (26): [PMID:14667225] [10.1021/jm030976x] |