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ID: ALA2435076
Max Phase: Preclinical
Molecular Formula: C21H16BrNO7
Molecular Weight: 474.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12C=C3C(=O)OC(c4ccccc4Br)C[C@@]3(OO1)OC2c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C21H16BrNO7/c1-20-10-15-19(24)27-17(14-4-2-3-5-16(14)22)11-21(15,30-29-20)28-18(20)12-6-8-13(9-7-12)23(25)26/h2-10,17-18H,11H2,1H3/t17?,18?,20-,21+/m1/s1
Standard InChI Key: RHPHEJQZMPXNFE-FMFRFZGHSA-N
Associated Targets(Human)
A549 127892 Activities
HCT-116 91556 Activities
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MV4-11 7307 Activities
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Associated Targets(non-human)
BALB/3T3 534 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: 474.26 | Molecular Weight (Monoisotopic): 473.0110 | AlogP: 4.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.13 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.54 | CX LogD: 5.54 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.28 | Np Likeness Score: 0.77 |
References
| 1. Hossain MI, Świtalska M, Peng W, Takashima M, Wang N, Kaiser M, Wietrzyk J, Dan S, Yamori T, Inokuchi T.. (2013) Design, synthesis, and in vitro cancer cell growth inhibition evaluation and antimalarial testing of trioxanes installed in cyclic 2-enoate substructures., 69 [PMID:24056020] [10.1016/j.ejmech.2013.08.008] |
Source
Source(1):