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

ID: ALA4101048

PubChem CID: 101144186

Max Phase: Preclinical

Molecular Formula: C36H38N2O8

Molecular Weight: 626.71

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C36H38N2O8/c39-15-13-37-31(41)21-45-35-27-9-3-11-29(35)19-25-7-2-8-26(34(25)44)20-30-12-4-10-28(36(30)46-22-32(42)38-14-16-40)18-24-6-1-5-23(17-27)33(24)43/h1-12,39-40,43-44H,13-22H2,(H,37,41)(H,38,42)

Standard InChI Key:  SOJZZMHXCQIOFC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4101048

   2-[[26,28-dihydroxy-27-[2-(2-hydroxyethylamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]-N-(2-hydroxyethyl)acetamide

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: 626.71

Molecular Weight (Monoisotopic): 626.2628

AlogP: 2.75

#Rotatable Bonds: 10

Polar Surface Area: 157.58

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.80

CX Basic pKa: ┄

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.14

Np Likeness Score: -0.14

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