ID: ALA5316215
Max Phase: Preclinical
Molecular Formula: C35H42ClN5O8
Molecular Weight: 575.07
Associated Items:
Canonical SMILES: C[C@]1(c2ccc(Cl)cn2)Oc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)c2O1.NC(CO)(CO)CO
Standard InChI: InChI=1S/C31H31ClN4O5.C4H11NO3/c1-31(27-8-6-21(32)16-33-27)40-26-4-2-3-23(29(26)41-31)19-9-12-35(13-10-19)18-28-34-24-7-5-20(30(37)38)15-25(24)36(28)17-22-11-14-39-22;5-4(1-6,2-7)3-8/h2-8,15-16,19,22H,9-14,17-18H2,1H3,(H,37,38);6-8H,1-3,5H2/t22-,31-;/m0./s1
Standard InChI Key: UEEOYBOWXLQOLU-ZKXIHYOGSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 575.07 | Molecular Weight (Monoisotopic): 574.1983 | AlogP: 5.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.94 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.57 | CX Basic pKa: 7.07 | CX LogP: 2.26 | CX LogD: 1.88 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.30 | Np Likeness Score: -0.86 |
| 1. Bosc N, Felix E, Gardner JMF, Mills J, Timmerman M, Asveld D, Rensen K, Mukherjee P, Das R, Chenu E, Besson D, Burrows JN, Duffy J, Laleu B, Guantai EM, Leach AR.. (2023) MAIP: An Open-Source Tool to Enrich High-Throughput Screening Output and Identify Novel, Druglike Molecules with Antimalarial Activity., 14 (12): [PMID:38116432] [10.1021/acsmedchemlett.3c00369] |
Source(1):