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ID: ALA4215945
Max Phase: Preclinical
Molecular Formula: C28H31BrN4O2
Molecular Weight: 535.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/N=C\c3cccc(Br)c3)C[C@H]1[C@H]2C(=O)OC
Standard InChI: InChI=1S/C28H31BrN4O2/c1-4-18-16-33(2)25-14-22-20-10-5-6-11-23(20)31-27(22)24(13-21(18)26(25)28(34)35-3)32-30-15-17-8-7-9-19(29)12-17/h5-12,15,18,21,25-26,31H,4,13-14,16H2,1-3H3/b30-15-,32-24+/t18-,21-,25+,26-/m1/s1
Standard InChI Key: RAGLDRACJXKGDB-KFOXFPIQSA-N
Associated Targets(Human)
Multidrug resistance-associated protein 1 2587 Activities
ATP-binding cassette sub-family G member 2 4927 Activities
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Associated Targets(non-human)
BHK-21 725 Activities
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NIH3T3 5395 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: 535.49 | Molecular Weight (Monoisotopic): 534.1630 | AlogP: 5.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.57 | CX Basic pKa: 8.46 | CX LogP: 5.18 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: 0.32 |
References
| 1. Paterna A, Khonkarn R, Mulhovo S, Moreno A, Madeira Girio P, Baubichon-Cortay H, Falson P, Ferreira MU.. (2018) Monoterpene indole alkaloid azine derivatives as MDR reversal agents., 26 (2): [PMID:29233614] [10.1016/j.bmc.2017.11.052] |
Source
Source(1):