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ID: ALA4216655
Max Phase: Preclinical
Molecular Formula: C29H34N4O4
Molecular Weight: 502.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/N=C\c3ccc(O)c(OC)c3)C[C@H]1[C@H]2C(=O)OC
Standard InChI: InChI=1S/C29H34N4O4/c1-5-18-16-33(2)24-14-21-19-8-6-7-9-22(19)31-28(21)23(13-20(18)27(24)29(35)37-4)32-30-15-17-10-11-25(34)26(12-17)36-3/h6-12,15,18,20,24,27,31,34H,5,13-14,16H2,1-4H3/b30-15-,32-23+/t18-,20-,24+,27-/m1/s1
Standard InChI Key: SPGGMUWGQXRFQX-YTKCTSSESA-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: 502.62 | Molecular Weight (Monoisotopic): 502.2580 | AlogP: 4.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.51 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.42 | CX Basic pKa: 9.55 | CX LogP: 3.73 | CX LogD: 2.86 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.31 | Np Likeness Score: 0.68 |
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):