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ID: ALA3276018
Max Phase: Preclinical
Molecular Formula: C21H20N2O4
Molecular Weight: 364.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C21H20N2O4/c1-2-26-20(24)19(12-16-13-22-18-11-7-6-10-17(16)18)23-21(25)27-14-15-8-4-3-5-9-15/h2-11,13,19,22H,1,12,14H2,(H,23,25)/t19-/m0/s1
Standard InChI Key: RLGRBCGDJFLELB-IBGZPJMESA-N
Associated Targets(non-human)
Ehrlich (1318 Activities)
W256 (236 Activities)
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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: 364.40 | Molecular Weight (Monoisotopic): 364.1423 | AlogP: 3.69 | #Rotatable Bonds: 7 |
| Polar Surface Area: 80.42 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.46 | CX Basic pKa: | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -0.04 |
References
| 1. Loeffler LJ, Sajadi Z, Hall IH.. (1977) Antineoplastic agents. 2. Structure-activity studies on N-protected vinyl, 1,2-dibromoethyl, and cyanomethyl esters of several amino acids., 20 (12): [PMID:592323] [10.1021/jm00222a009] |
Source
Source(1):