ID: ALA5187487

Max Phase: Preclinical

Molecular Formula: C39H50O9

Molecular Weight: 662.82

Representations

Canonical SMILES:  CC(C)[C@@H]1C2=C(Oc3c1c(OCCC1OCCO1)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/C39H50O9/c1-18(2)23-25-20(44-14-13-22-45-15-16-46-22)17-21-26(29(25)48-33-28(23)31(41)37(7,8)35(43)39(33,11)12)24(19(3)4)27-30(40)36(5,6)34(42)38(9,10)32(27)47-21/h17-19,22-24H,13-16H2,1-12H3/t23-,24+/m0/s1

Standard InChI Key:  BDYIVOHBDCGAAE-BJKOFHAPSA-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: 662.82

Molecular Weight (Monoisotopic): 662.3455

AlogP: 7.01

#Rotatable Bonds: 6

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: 8.54

CX LogD: 8.54

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.30

Np Likeness Score: 0.90

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