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N1-(4-(6-methoxyquinolin-8-ylamino)pentyl)-N2-(2-(tritylamino)ethyl)hydrazine-1,2-dicarboxamide ID: ALA3330901
PubChem CID: 118713298
Max Phase: Preclinical
Molecular Formula: C38H43N7O3
Molecular Weight: 645.81
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(NC(C)CCCNC(=O)NNC(=O)NCCNC(c2ccccc2)(c2ccccc2)c2ccccc2)c2ncccc2c1
Standard InChI: InChI=1S/C38H43N7O3/c1-28(43-34-27-33(48-2)26-29-15-13-22-39-35(29)34)14-12-23-40-36(46)44-45-37(47)41-24-25-42-38(30-16-6-3-7-17-30,31-18-8-4-9-19-31)32-20-10-5-11-21-32/h3-11,13,15-22,26-28,42-43H,12,14,23-25H2,1-2H3,(H2,40,44,46)(H2,41,45,47)
Standard InChI Key: ZJSOUMXLZIVSAJ-UHFFFAOYSA-N
Molfile:
RDKit 2D
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20.6038 -8.2425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6017 -7.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8812 -7.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1717 -7.4238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0521 -9.3677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2273 -9.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8092 -10.0703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2187 -10.7876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0465 -10.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4569 -10.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
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19 18 2 0
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20 21 1 0
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27 28 1 0
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34 1 1 0
34 43 1 0
43 44 2 0
44 45 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 43 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 645.81Molecular Weight (Monoisotopic): 645.3427AlogP: 5.92#Rotatable Bonds: 14Polar Surface Area: 128.44Molecular Species: NEUTRALHBA: 6HBD: 6#RO5 Violations: 3HBA (Lipinski): 10HBD (Lipinski): 6#RO5 Violations (Lipinski): 3CX Acidic pKa: 9.97CX Basic pKa: 7.53CX LogP: 5.22CX LogD: 4.85Aromatic Rings: 5Heavy Atoms: 48QED Weighted: 0.05Np Likeness Score: -0.66
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 ] 2. Levatić J, Pavić K, Perković I, Uzelac L, Ester K, Kralj M, Kaiser M, Rottmann M, Supek F, Zorc B.. (2018) Machine learning prioritizes synthesis of primaquine ureidoamides with high antimalarial activity and attenuated cytotoxicity., 146 [PMID:29407988 ] [10.1016/j.ejmech.2018.01.062 ]