ID: ALA5179671

Max Phase: Preclinical

Molecular Formula: C40H55NO7

Molecular Weight: 661.88

Representations

Canonical SMILES:  CC(COc1cc2c(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)CN(C)C

Standard InChI:  InChI=1S/C40H55NO7/c1-19(2)24-26-22(46-18-21(5)17-41(14)15)16-23-27(30(26)48-34-29(24)32(43)38(8,9)36(45)40(34,12)13)25(20(3)4)28-31(42)37(6,7)35(44)39(10,11)33(28)47-23/h16,19-21,24-25H,17-18H2,1-15H3/t21?,24-,25+/m0/s1

Standard InChI Key:  NHBPXBKPIHDEHE-DYCCLRLQSA-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: 661.88

Molecular Weight (Monoisotopic): 661.3979

AlogP: 7.44

#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: 8.79

CX LogP: 8.77

CX LogD: 7.36

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.28

Np Likeness Score: 0.82

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