ID: ALA4460144
Chembl Id: CHEMBL4460144
PubChem CID: 10198309
Max Phase: Preclinical
Molecular Formula: C8H14N2O5
Molecular Weight: 218.21
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)[C@H](CO)NC(=O)[C@@H]1C[C@@H](O)CN1
Standard InChI: InChI=1S/C8H14N2O5/c11-3-6(8(14)15)10-7(13)5-1-4(12)2-9-5/h4-6,9,11-12H,1-3H2,(H,10,13)(H,14,15)/t4-,5+,6+/m1/s1
Standard InChI Key: UVSBYUFDCGZIMR-SRQIZXRXSA-N
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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: 218.21 | Molecular Weight (Monoisotopic): 218.0903 | AlogP: -2.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.89 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.34 | CX Basic pKa: 9.11 | CX LogP: -5.30 | CX LogD: -5.31 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.35 | Np Likeness Score: 0.78 |
| 1. Jiang Q, Zhang J, Tong P, Gao Y, Lv Y, Wang C, Luo M, Sun M, Wang J, Feng Y, Cao L, Wang G, Wang Y, Kan Q, Zhang T, Wang Y, Liu K, Sun J, He Z.. (2019) Bioactivatable Pseudotripeptidization of Cyclic Dipeptides To Increase the Affinity toward Oligopeptide Transporter 1 for Enhanced Oral Absorption: An Application to Cyclo(l-Hyp-l-Ser) (JBP485)., 62 (17): [PMID:31393124] [10.1021/acs.jmedchem.9b00358] |
| 2. Jiang Q, Xu Q, Wang Y, Li P, Zhang Y, Wang Y, Sun J, Zhang T, He Z.. (2022) Modulation of Naturally Occurring Linear Dipeptide Chirality to Reduce the Affinity for Oligopeptide Transporter 1 and Increase Intestinal Stability for an Enhanced Colon-Targeting Effect in the Treatment of Inflammatory Bowel Disease: An Application of trans-4-l-Hydroxyprolyl-l-serine., 65 (6.0): [PMID:34842428] [10.1021/acs.jmedchem.1c01276] |
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