2-(((8S,14R)-8,14-diisopropyl-2,2,4,4,10,10,12,12-octamethyl-1,3,9,11-tetraoxo-1,2,3,4,8,9,10,11,12,14-decahydrochromeno[2,3-a]xanthen-7-yl)oxy)-N,N-dimethylacetamide

ID: ALA5193891

Chembl Id: CHEMBL5193891

PubChem CID: 168288806

Max Phase: Preclinical

Molecular Formula: C38H49NO8

Molecular Weight: 647.81

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1C2=C(Oc3c1c(OCC(=O)N(C)C)cc1c3[C@@H](C(C)C)C3=C(O1)C(C)(C)C(=O)C(C)(C)C3=O)C(C)(C)C(=O)C(C)(C)C2=O

Standard InChI:  InChI=1S/C38H49NO8/c1-17(2)22-24-19(45-16-21(40)39(13)14)15-20-25(28(24)47-32-27(22)30(42)36(7,8)34(44)38(32,11)12)23(18(3)4)26-29(41)35(5,6)33(43)37(9,10)31(26)46-20/h15,17-18,22-23H,16H2,1-14H3/t22-,23+/m0/s1

Standard InChI Key:  XEMWGCFJEPNZJA-XZOQPEGZSA-N

Alternative Forms

1. Parent:

   

   ALA5193891

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 647.81

Molecular Weight (Monoisotopic): 647.3458

AlogP: 6.33

#Rotatable Bonds: 5

Polar Surface Area: 116.28

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.33

CX LogD: 7.33

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.34

Np Likeness Score: 0.65

References

1. Zhang Y, Yang H, Wang FT, Peng X, Liu HY, Li QJ, An LK..  (2022)  Discovery, enantioselective synthesis of myrtucommulone E analogues as tyrosyl-DNA phosphodiesterase 2 inhibitors and their biological activities.,  238  [PMID:35580424] [10.1016/j.ejmech.2022.114445]

Source

Source(1):

• Scientific Literature