ID: ALA5187014

Max Phase: Preclinical

Molecular Formula: C38H48O8

Molecular Weight: 632.79

Representations

Canonical SMILES:  CC(C)C(=O)c1c(O)c2c(c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@H]3C(C)C)OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C

Standard InChI:  InChI=1S/C38H48O8/c1-15(2)18-20-26(40)24(25(39)17(5)6)28-21(27(20)45-31-22(18)29(41)35(7,8)33(43)37(31,11)12)19(16(3)4)23-30(42)36(9,10)34(44)38(13,14)32(23)46-28/h15-19,40H,1-14H3/t18-,19+/m1/s1

Standard InChI Key:  JQOOCQQOCBSNIP-MOPGFXCFSA-N

Molecule Features

Natural Product: Yes

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: 632.79

Molecular Weight (Monoisotopic): 632.3349

AlogP: 7.41

#Rotatable Bonds: 4

Polar Surface Area: 124.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.90

CX Basic pKa:

CX LogP: 9.51

CX LogD: 9.39

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.27

Np Likeness Score: 1.33

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]

2. 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