ID: ALA5183522

Max Phase: Preclinical

Molecular Formula: C41H48O7

Molecular Weight: 652.83

Representations

Canonical SMILES:  CC(C)[C@@H]1C2=C(Oc3c1c(OCc1ccccc1)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/C41H48O7/c1-20(2)25-27-23(46-19-22-16-14-13-15-17-22)18-24-28(31(27)48-35-30(25)33(43)39(7,8)37(45)41(35,11)12)26(21(3)4)29-32(42)38(5,6)36(44)40(9,10)34(29)47-24/h13-18,20-21,25-26H,19H2,1-12H3/t25-,26+/m0/s1

Standard InChI Key:  XCHJPJKVWDLXLZ-IZZNHLLZSA-N

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

Properties

Molecular Weight: 652.83

Molecular Weight (Monoisotopic): 652.3400

AlogP: 8.45

#Rotatable Bonds: 5

Polar Surface Area: 95.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 9.93

CX LogD: 9.93

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.30

Np Likeness Score: 0.86

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