(8S,14R)-8,14-diisopropyl-2,2,4,4,10,10,12,12-octamethyl-7-(3-morpholinopropoxy)-4,8,12,14-tetrahydrochromeno[2,3-a]xanthene-1,3,9,11(2H,10H)-tetraone

ID: ALA5200135

Chembl Id: CHEMBL5200135

PubChem CID: 168291857

Max Phase: Preclinical

Molecular Formula: C41H55NO8

Molecular Weight: 689.89

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1C2=C(Oc3c1c(OCCCN1CCOCC1)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/C41H55NO8/c1-21(2)25-27-23(48-17-13-14-42-15-18-47-19-16-42)20-24-28(31(27)50-35-30(25)33(44)39(7,8)37(46)41(35,11)12)26(22(3)4)29-32(43)38(5,6)36(45)40(9,10)34(29)49-24/h20-22,25-26H,13-19H2,1-12H3/t25-,26+/m0/s1

Standard InChI Key:  AGPSXSDVBHYUEL-IZZNHLLZSA-N

Alternative Forms

1. Parent:

   

   ALA5200135

   ---

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: 689.89

Molecular Weight (Monoisotopic): 689.3928

AlogP: 6.97

#Rotatable Bonds: 7

Polar Surface Area: 108.44

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.25

CX LogP: 8.07

CX LogD: 8.04

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.22

Np Likeness Score: 0.53

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