| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1823468
Max Phase: Preclinical
Molecular Formula: C16H23N7O7
Molecular Weight: 425.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CC(=O)O)C(=O)[C@@H](N)CCC(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21
Standard InChI: InChI=1S/C16H23N7O7/c1-22(6-10(24)25)15(28)9(17)2-3-11(26)30-5-4-29-8-23-7-19-12-13(23)20-16(18)21-14(12)27/h7,9H,2-6,8,17H2,1H3,(H,24,25)(H3,18,20,21,27)/t9-/m0/s1
Standard InChI Key: WWWIPRXKEMOAPE-VIFPVBQESA-N
Associated Targets(Human)
Plasma 7708 Activities
Oligopeptide transporter small intestine isoform 922 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 425.40 | Molecular Weight (Monoisotopic): 425.1659 | AlogP: -2.13 | #Rotatable Bonds: 11 |
| Polar Surface Area: 208.75 | Molecular Species: ACID | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.62 | CX Basic pKa: 8.41 | CX LogP: -4.96 | CX LogD: -5.00 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.23 | Np Likeness Score: -0.21 |
References
| 1. Massarelli I, Macchia M, Minutolo F, Prota G, Bianucci AM.. (2009) QSAR models for predicting enzymatic hydrolysis of new chemical entities in 'soft-drug' design., 17 (10): [PMID:19398207] [10.1016/j.bmc.2009.04.014] |
| 2. Thomsen AE, Friedrichsen GM, Sørensen AH, Andersen R, Nielsen CU, Brodin B, Begtrup M, Frokjaer S, Steffansen B.. (2003) Prodrugs of purine and pyrimidine analogues for the intestinal di/tri-peptide transporter PepT1: affinity for hPepT1 in Caco-2 cells, drug release in aqueous media and in vitro metabolism., 86 (1): [PMID:12526824] [10.1016/s0168-3659(02)00413-3] |
Source
Source(2):