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ID: ALA609689
Max Phase: Preclinical
Molecular Formula: C16H11BrClN3O2
Molecular Weight: 356.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[n+]1c2ccccc2cc2[n-]c3c([N+](=O)[O-])cc(Br)cc3c21.Cl
Standard InChI: InChI=1S/C16H10BrN3O2.ClH/c1-19-13-5-3-2-4-9(13)6-12-16(19)11-7-10(17)8-14(20(21)22)15(11)18-12;/h2-8H,1H3;1H
Standard InChI Key: JGKMDXNNJFNPRI-UHFFFAOYSA-N
Associated Targets(Human)
RT-112 346 Activities
NCI-H460 60772 Activities
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BE 127 Activities
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Quinone reductase 1 1746 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: 356.18 | Molecular Weight (Monoisotopic): 354.9956 | AlogP: 3.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 61.12 | Molecular Species: ACID | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.42 | CX Basic pKa: | CX LogP: -0.31 | CX LogD: -1.00 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.30 | Np Likeness Score: -0.25 |
References
| 1. Seville S, Phillips RM, Shnyder SD, Wright CW.. (2007) Synthesis of cryptolepine analogues as potential bioreducible anticancer agents., 15 (19): [PMID:17643990] [10.1016/j.bmc.2007.06.062] |
Source
Source(1):