37,38,39,40,41,42-hexa[N-(2-hydroxyethyl)aminocarbonylmethoxyl]calix[6]arene

ID: ALA4080147

PubChem CID: 137646851

Max Phase: Preclinical

Molecular Formula: C66H78N6O18

Molecular Weight: 1243.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COc1c2cccc1Cc1cccc(c1OCC(=O)NCCO)Cc1cccc(c1OCC(=O)NCCO)Cc1cccc(c1OCC(=O)NCCO)Cc1cccc(c1OCC(=O)NCCO)Cc1cccc(c1OCC(=O)NCCO)C2)NCCO

Standard InChI:  InChI=1S/C66H78N6O18/c73-25-19-67-55(79)37-85-61-43-7-1-8-44(61)32-46-10-3-12-48(63(46)87-39-57(81)69-21-27-75)34-50-14-5-16-52(65(50)89-41-59(83)71-23-29-77)36-54-18-6-17-53(66(54)90-42-60(84)72-24-30-78)35-51-15-4-13-49(64(51)88-40-58(82)70-22-28-76)33-47-11-2-9-45(31-43)62(47)86-38-56(80)68-20-26-74/h1-18,73-78H,19-42H2,(H,67,79)(H,68,80)(H,69,81)(H,70,82)(H,71,83)(H,72,84)

Standard InChI Key:  XRSGQPLGLNZXJU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4080147

   ---

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

Calculated Properties

Molecular Weight: 1243.37

Molecular Weight (Monoisotopic): 1242.5373

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. An L, Han LL, Zheng YG, Peng XN, Xue YS, Gu XK, Sun J, Yan CG..  (2016)  Synthesis, X-ray crystal structure and anti-tumor activity of calix[n]arene polyhydroxyamine derivatives.,  123  [PMID:27474920] [10.1016/j.ejmech.2016.07.016]

Source

Source(1):

• Scientific Literature