ID: ALA240390

Max Phase: Phase

Molecular Formula: C14H24N2O10

Molecular Weight: 380.35

Molecule Type: Small molecule

Representations

Synonyms (2): EGTA | NSC-615010
Synonyms from Alternative Forms(2):

Canonical SMILES:  O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O

Standard InChI:  InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)

Standard InChI Key:  DEFVIWRASFVYLL-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Properties

Molecular Weight: 380.35

Molecular Weight (Monoisotopic): 380.1431

AlogP: -2.04

#Rotatable Bonds: 17

Polar Surface Area: 174.14

Molecular Species: ZWITTERION

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 0.80

CX Basic pKa: 10.75

CX LogP: -7.25

CX LogD: -14.65

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.20

Np Likeness Score: -0.45

References

1. Garcia Y, Puentes A, Curtidor H, Cifuentes G, Reyes C, Barreto J, Moreno A, Patarroyo ME..  (2007)  Identifying merozoite surface protein 4 and merozoite surface protein 7 Plasmodium falciparum protein family members specifically binding to human erythrocytes suggests a new malarial parasite-redundant survival mechanism.,  50  (23): [PMID:17944453] [10.1021/jm070773z]

2. Danilenko VN, Simonov AY, Lakatosh SA, Kubbutat MH, Totzke F, Schächtele C, Elizarov SM, Bekker OB, Printsevskaya SS, Luzikov YN, Reznikova MI, Shtil AA, Preobrazhenskaya MN..  (2008)  Search for inhibitors of bacterial and human protein kinases among derivatives of diazepines[1,4] annelated with maleimide and indole cycles.,  51  (24): [PMID:19053831] [10.1021/jm800758s]

3. Obando-Martinez AZ, Curtidor H, Arévalo-Pinzón G, Vanegas M, Vizcaino C, Patarroyo MA, Patarroyo ME..  (2010)  Conserved high activity binding peptides are involved in adhesion of two detergent-resistant membrane-associated merozoite proteins to red blood cells during invasion.,  53  (10): [PMID:20411955] [10.1021/jm901474p]

4. García J, Curtidor H, Pinzón CG, Patarroyo MA, Vanegas M, Forero M, Patarroyo ME..  (2010)  Well-defined regions of the Plasmodium falciparum reticulocyte binding protein homologue 4 mediate interaction with red blood cell membrane.,  53  (2): [PMID:20000683] [10.1021/jm901540n]

5. Diamandis P, Wildenhain J, Clarke ID, Sacher AG, Graham J, Bellows DS, Ling EK, Ward RJ, Jamieson LG, Tyers M, Dirks PB..  (2007)  Chemical genetics reveals a complex functional ground state of neural stem cells.,  3  (5): [PMID:17417631] [10.1038/nchembio873]

6. PubChem BioAssay data set, 

7. PubChem BioAssay data set, 

8. PubChem BioAssay data set, 

9. PubChem BioAssay data set, 

10. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

11. Masaki T, Yasokawa N, Fujioka S, Motoba K, Tohnishi M, Hirooka T.  (2009)  Quantitative relationship between insecticidal activity and Ca2+ pump stimulation by flubendiamide and its related compounds,  34  (1): [10.1584/jpestics.G08-29]

12. PubChem BioAssay data set, 

13. PubChem BioAssay data set, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names