5,11,17,23,29,35-hexa-tert-butyl-37,38,39,40,41,42-hexa[N-(2-hydroxyethyl)aminocarbonylmethoxyl]-calix[6]arene

ID: ALA4071552

PubChem CID: 137638665

Max Phase: Preclinical

Molecular Formula: C90H126N6O18

Molecular Weight: 1580.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc2c(OCC(=O)NCCO)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCO)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCO)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCO)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCO)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NCCO)C2

Standard InChI:  InChI=1S/C90H126N6O18/c1-85(2,3)67-37-55-31-57-39-68(86(4,5)6)41-59(80(57)110-50-74(104)92-20-26-98)33-61-43-70(88(10,11)12)45-63(82(61)112-52-76(106)94-22-28-100)35-65-47-72(90(16,17)18)48-66(84(65)114-54-78(108)96-24-30-102)36-64-46-71(89(13,14)15)44-62(83(64)113-53-77(107)95-23-29-101)34-60-42-69(87(7,8)9)40-58(81(60)111-51-75(105)93-21-27-99)32-56(38-67)79(55)109-49-73(103)91-19-25-97/h37-48,97-102H,19-36,49-54H2,1-18H3,(H,91,103)(H,92,104)(H,93,105)(H,94,106)(H,95,107)(H,96,108)

Standard InChI Key:  OBKVMYBWDNMNTF-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4071552

   ---

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: 1580.02

Molecular Weight (Monoisotopic): 1578.9129

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