ID: ALA5176062

Max Phase: Preclinical

Molecular Formula: C41H55NO7

Molecular Weight: 673.89

Representations

Canonical SMILES:  CC(C)[C@@H]1C2=C(Oc3c1c(OCCCN1CCCC1)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/C41H55NO7/c1-21(2)25-27-23(47-19-15-18-42-16-13-14-17-42)20-24-28(31(27)49-35-30(25)33(44)39(7,8)37(46)41(35,11)12)26(22(3)4)29-32(43)38(5,6)36(45)40(9,10)34(29)48-24/h20-22,25-26H,13-19H2,1-12H3/t25-,26+/m0/s1

Standard InChI Key:  GEODMGXZFMNHOT-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: 673.89

Molecular Weight (Monoisotopic): 673.3979

AlogP: 7.73

#Rotatable Bonds: 7

Polar Surface Area: 99.21

Molecular Species: BASE

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.58

CX LogP: 8.69

CX LogD: 7.48

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.21

Np Likeness Score: 0.65

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