ID: ALA3322604
Chembl Id: CHEMBL3322604
PubChem CID: 67914115
Max Phase: Preclinical
Molecular Formula: C31H41N3O6
Molecular Weight: 435.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(NC(C)CCCN)c2nccc(C)c2c1OCCCCCc1ccccc1.O=C(O)/C=C/C(=O)O
Standard InChI: InChI=1S/C27H37N3O2.C4H4O4/c1-20-15-17-29-26-23(30-21(2)11-10-16-28)19-24(31-3)27(25(20)26)32-18-9-5-8-14-22-12-6-4-7-13-22;5-3(6)1-2-4(7)8/h4,6-7,12-13,15,17,19,21,30H,5,8-11,14,16,18,28H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InChI Key: NKPPUSDPISTUTQ-WLHGVMLRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| 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: 435.61 | Molecular Weight (Monoisotopic): 435.2886 | AlogP: 5.88 | #Rotatable Bonds: 13 |
| Polar Surface Area: 69.40 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.20 | CX LogP: 5.35 | CX LogD: 2.74 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -0.01 |
| 1. Chatterjee S, Tanabe K, Nodiff EA.. (2014) In search of next generation antimalarials., 24 (17): [PMID:25113931] [10.1016/j.bmcl.2014.07.059] |
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