25,27-bis[N,N-di(2-hydroxyethyl)aminocarbonylmethoxyl]-calix[4]arene-26,28-diol

ID: ALA4092333

PubChem CID: 137654185

Max Phase: Preclinical

Molecular Formula: C40H46N2O10

Molecular Weight: 714.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1OCC(=O)N(CCO)CCO)Cc1cccc(c1O)C2)N(CCO)CCO

Standard InChI:  InChI=1S/C40H46N2O10/c43-17-13-41(14-18-44)35(47)25-51-39-31-9-3-11-33(39)23-29-7-2-8-30(38(29)50)24-34-12-4-10-32(22-28-6-1-5-27(21-31)37(28)49)40(34)52-26-36(48)42(15-19-45)16-20-46/h1-12,43-46,49-50H,13-26H2

Standard InChI Key:  KIPZCJHCSFDSJZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4092333

   ---

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: 714.81

Molecular Weight (Monoisotopic): 714.3152

AlogP: 2.16

#Rotatable Bonds: 14

Polar Surface Area: 180.46

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.80

CX Basic pKa: ┄

CX LogP: 2.92

CX LogD: 2.92

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.10

Np Likeness Score: -0.19

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