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

ID: ALA4062928

PubChem CID: 137635506

Max Phase: Preclinical

Molecular Formula: C56H78N2O10

Molecular Weight: 939.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCO)CCO)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCO)CCO)C2

Standard InChI:  InChI=1S/C56H78N2O10/c1-53(2,3)43-25-35-21-39-29-45(55(7,8)9)31-41(51(39)67-33-47(63)57(13-17-59)14-18-60)23-37-27-44(54(4,5)6)28-38(50(37)66)24-42-32-46(56(10,11)12)30-40(22-36(26-43)49(35)65)52(42)68-34-48(64)58(15-19-61)16-20-62/h25-32,59-62,65-66H,13-24,33-34H2,1-12H3

Standard InChI Key:  WDVZUMIVHMTASU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4062928

   ---

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: 939.24

Molecular Weight (Monoisotopic): 938.5656

AlogP: 7.35

#Rotatable Bonds: 14

Polar Surface Area: 180.46

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 10.03

CX Basic pKa: ┄

CX LogP: 9.10

CX LogD: 9.10

Aromatic Rings: 4

Heavy Atoms: 68

QED Weighted: 0.07

Np Likeness Score: -0.18

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