ID: ALA5206358

Max Phase: Preclinical

Molecular Formula: C42H58O9

Molecular Weight: 706.92

Representations

Canonical SMILES:  CCOC(CCCOc1cc2c(c3c1[C@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)[C@@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O)OCC

Standard InChI:  InChI=1S/C42H58O9/c1-15-47-25(48-16-2)18-17-19-49-23-20-24-29(27(22(5)6)30-33(43)39(7,8)37(45)41(11,12)35(30)50-24)32-28(23)26(21(3)4)31-34(44)40(9,10)38(46)42(13,14)36(31)51-32/h20-22,25-27H,15-19H2,1-14H3/t26-,27+/m0/s1

Standard InChI Key:  CSGUUCDKNVQARU-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: 706.92

Molecular Weight (Monoisotopic): 706.4081

AlogP: 8.43

#Rotatable Bonds: 11

Polar Surface Area: 114.43

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 9.50

CX LogD: 9.50

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.13

Np Likeness Score: 0.92

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