ID: ALA163682
Chembl Id: CHEMBL163682
PubChem CID: 44377020
Max Phase: Preclinical
Molecular Formula: C22H26N2O6
Molecular Weight: 414.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C22H26N2O6/c25-14-19(22(29)30)24-20(26)18(13-16-9-5-2-6-10-16)23-17(21(27)28)12-11-15-7-3-1-4-8-15/h1-10,17-19,23,25H,11-14H2,(H,24,26)(H,27,28)(H,29,30)/t17-,18-,19-/m0/s1
Standard InChI Key: NJCVLWGVNLGBGT-FHWLQOOXSA-N
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| 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 |
| 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: 414.46 | Molecular Weight (Monoisotopic): 414.1791 | AlogP: 0.84 | #Rotatable Bonds: 12 |
| Polar Surface Area: 135.96 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.76 | CX Basic pKa: 9.38 | CX LogP: -0.75 | CX LogD: -3.70 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.35 | Np Likeness Score: 0.26 |
| 1. Haslanger MF, Sybertz EJ, Neustadt BR, Smith EM, Nechuta TL, Berger J.. (1989) Carboxyalkyl dipeptides with atrial natriuretic factor potentiating and antihypertensive activity., 32 (4): [PMID:2522989] [10.1021/jm00124a002] |
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