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ID: ALA4216851
Max Phase: Preclinical
Molecular Formula: C29H34N4O2
Molecular Weight: 470.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/N=C\c3ccc(C)cc3)C[C@H]1[C@H]2C(=O)OC
Standard InChI: InChI=1S/C29H34N4O2/c1-5-20-17-33(3)26-15-23-21-8-6-7-9-24(21)31-28(23)25(14-22(20)27(26)29(34)35-4)32-30-16-19-12-10-18(2)11-13-19/h6-13,16,20,22,26-27,31H,5,14-15,17H2,1-4H3/b30-16-,32-25+/t20-,22+,26-,27+/m0/s1
Standard InChI Key: OMPNCXXBSRGTSD-UTFKEPFESA-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
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Properties
| Molecular Weight: 470.62 | Molecular Weight (Monoisotopic): 470.2682 | AlogP: 4.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.57 | CX Basic pKa: 8.46 | CX LogP: 4.93 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.33 | Np Likeness Score: 0.37 |
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):