ID: ALA5202869

Max Phase: Preclinical

Molecular Formula: C40H53NO7

Molecular Weight: 659.86

Representations

Canonical SMILES:  CC(C)[C@@H]1C2=C(Oc3c1c(OCCN1CCCC1)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/C40H53NO7/c1-20(2)24-26-22(46-18-17-41-15-13-14-16-41)19-23-27(30(26)48-34-29(24)32(43)38(7,8)36(45)40(34,11)12)25(21(3)4)28-31(42)37(5,6)35(44)39(9,10)33(28)47-23/h19-21,24-25H,13-18H2,1-12H3/t24-,25+/m0/s1

Standard InChI Key:  YYNHCOSEVUCOPW-LOSJGSFVSA-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: 659.86

Molecular Weight (Monoisotopic): 659.3822

AlogP: 7.34

#Rotatable Bonds: 6

Polar Surface Area: 99.21

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: 7.87

CX LogP: 8.63

CX LogD: 8.03

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.29

Np Likeness Score: 0.69

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