5,11,17,23-tetra-tert-butyl-25,26,27,28-tetra[N-(2-hydroxyethyl)aminocarbonylmethoxyl]-calix[4]arene

ID: ALA4084593

PubChem CID: 137647040

Max Phase: Preclinical

Molecular Formula: C60H84N4O12

Molecular Weight: 1053.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc2c(OCNC(=O)CCO)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)C2

Standard InChI:  InChI=1S/C60H84N4O12/c1-57(2,3)45-25-37-21-39-27-46(58(4,5)6)29-41(54(39)74-34-51(71)62-15-19-67)23-43-31-48(60(10,11)12)32-44(56(43)76-36-64-49(69)13-17-65)24-42-30-47(59(7,8)9)28-40(55(42)75-35-52(72)63-16-20-68)22-38(26-45)53(37)73-33-50(70)61-14-18-66/h25-32,65-68H,13-24,33-36H2,1-12H3,(H,61,70)(H,62,71)(H,63,72)(H,64,69)

Standard InChI Key:  XEVAPMZADCNLKM-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4084593

   ---

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: 1053.35

Molecular Weight (Monoisotopic): 1052.6086

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: ┄

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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