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ID: ALA4216987
Max Phase: Preclinical
Molecular Formula: C27H38N4O2
Molecular Weight: 450.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(/C=N\N=C1/C[C@@H]2[C@@H](CC)CN(C)[C@@H](Cc3c1[nH]c1ccccc31)[C@@H]2C(=O)OC)CC
Standard InChI: InChI=1S/C27H38N4O2/c1-6-17(7-2)15-28-30-23-13-20-18(8-3)16-31(4)24(25(20)27(32)33-5)14-21-19-11-9-10-12-22(19)29-26(21)23/h9-12,15,17-18,20,24-25,29H,6-8,13-14,16H2,1-5H3/b28-15-,30-23+/t18-,20+,24-,25+/m0/s1
Standard InChI Key: UPYDXCKCZQPTQF-ATNCZHNNSA-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: 450.63 | Molecular Weight (Monoisotopic): 450.2995 | AlogP: 5.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.57 | CX Basic pKa: 8.46 | CX LogP: 4.48 | CX LogD: 3.38 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: 0.90 |
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):