ID: ALA5197378

Max Phase: Preclinical

Molecular Formula: C42H50O8

Molecular Weight: 682.85

Representations

Canonical SMILES:  COc1ccc(COc2cc3c(c4c2[C@H](C(C)C)C2=C(O4)C(C)(C)C(=O)C(C)(C)C2=O)[C@@H](C(C)C)C2=C(O3)C(C)(C)C(=O)C(C)(C)C2=O)cc1

Standard InChI:  InChI=1S/C42H50O8/c1-20(2)26-28-24(48-19-22-14-16-23(47-13)17-15-22)18-25-29(32(28)50-36-31(26)34(44)40(7,8)38(46)42(36,11)12)27(21(3)4)30-33(43)39(5,6)37(45)41(9,10)35(30)49-25/h14-18,20-21,26-27H,19H2,1-13H3/t26-,27+/m0/s1

Standard InChI Key:  AHJUQWWPVQBSCW-RRPNLBNLSA-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: 682.85

Molecular Weight (Monoisotopic): 682.3506

AlogP: 8.45

#Rotatable Bonds: 6

Polar Surface Area: 105.20

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 9.77

CX LogD: 9.77

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.28

Np Likeness Score: 0.83

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