ID: ALA5201964

Max Phase: Preclinical

Molecular Formula: C36H46O7

Molecular Weight: 590.76

Representations

Canonical SMILES:  CCOc1cc2c(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

Standard InChI:  InChI=1S/C36H46O7/c1-14-41-18-15-19-23(21(17(4)5)24-27(37)33(6,7)31(39)35(10,11)29(24)42-19)26-22(18)20(16(2)3)25-28(38)34(8,9)32(40)36(12,13)30(25)43-26/h15-17,20-21H,14H2,1-13H3/t20-,21+/m0/s1

Standard InChI Key:  AKUAMVJQXNNCNT-LEWJYISDSA-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: 590.76

Molecular Weight (Monoisotopic): 590.3244

AlogP: 7.27

#Rotatable Bonds: 4

Polar Surface Area: 95.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.56

CX LogD: 8.56

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.34

Np Likeness Score: 0.98

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