ID: ALA5198624

Max Phase: Preclinical

Molecular Formula: C38H51NO7

Molecular Weight: 633.83

Representations

Canonical SMILES:  CC(C)[C@@H]1C2=C(Oc3c1c(OCCN(C)C)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/C38H51NO7/c1-18(2)22-24-20(44-16-15-39(13)14)17-21-25(28(24)46-32-27(22)30(41)36(7,8)34(43)38(32,11)12)23(19(3)4)26-29(40)35(5,6)33(42)37(9,10)31(26)45-21/h17-19,22-23H,15-16H2,1-14H3/t22-,23+/m0/s1

Standard InChI Key:  SREMELUQXGETRW-XZOQPEGZSA-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: 633.83

Molecular Weight (Monoisotopic): 633.3666

AlogP: 6.81

#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: 8.00

CX LogP: 8.23

CX LogD: 7.53

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.32

Np Likeness Score: 0.84

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