ID: ALA161885
Chembl Id: CHEMBL161885
Cas Number: 83861-02-3
PubChem CID: 5486715
Max Phase: Preclinical
Molecular Formula: C21H24N2O5
Molecular Weight: 384.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCNC(=O)[C@H](Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O
Standard InChI: InChI=1S/C21H24N2O5/c24-19(25)11-12-22-20(26)17(13-15-7-3-1-4-8-15)23-18(21(27)28)14-16-9-5-2-6-10-16/h1-10,17-18,23H,11-14H2,(H,22,26)(H,24,25)(H,27,28)/t17-,18-/m0/s1
Standard InChI Key: WOVRTBFSWOVRST-ROUUACIJSA-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: 384.43 | Molecular Weight (Monoisotopic): 384.1685 | AlogP: 1.47 | #Rotatable Bonds: 11 |
| Polar Surface Area: 115.73 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.13 | CX Basic pKa: 8.11 | CX LogP: -0.41 | CX LogD: -3.32 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -0.10 |
| 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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