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ID: ALA3330904
Max Phase: Preclinical
Molecular Formula: C19H28N6O4
Molecular Weight: 404.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(C)CCCNC(=O)NNC(=O)NCCO)c2ncccc2c1
Standard InChI: InChI=1S/C19H28N6O4/c1-13(5-3-8-21-18(27)24-25-19(28)22-9-10-26)23-16-12-15(29-2)11-14-6-4-7-20-17(14)16/h4,6-7,11-13,23,26H,3,5,8-10H2,1-2H3,(H2,21,24,27)(H2,22,25,28)
Standard InChI Key: COTMIHGXIKNMBC-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM (65223 Activities)
HeLa (62764 Activities)
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SW-620 (52400 Activities)
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MCF7 (126967 Activities)
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Associated Targets(non-human)
L1210 (27553 Activities)
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Lipoxygenase (149 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: 404.47 | Molecular Weight (Monoisotopic): 404.2172 | AlogP: 1.33 | #Rotatable Bonds: 9 |
| Polar Surface Area: 136.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.95 | CX Basic pKa: 4.07 | CX LogP: -0.26 | CX LogD: -0.26 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.28 | Np Likeness Score: -0.90 |
References
| 1. Pavić K, Perković I, Cindrić M, Pranjić M, Martin-Kleiner I, Kralj M, Schols D, Hadjipavlou-Litina D, Katsori AM, Zorc B.. (2014) Novel semicarbazides and ureas of primaquine with bulky aryl or hydroxyalkyl substituents: synthesis, cytostatic and antioxidative activity., 86 [PMID:25203780] [10.1016/j.ejmech.2014.09.013] |
Source
Source(1):