ID: ALA5193479

Max Phase: Preclinical

Molecular Formula: C39H50O8

Molecular Weight: 646.82

Representations

Canonical SMILES:  COc1c(C(=O)C(C)C)c2c(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/C39H50O8/c1-16(2)19-21-27(45-15)25(26(40)18(5)6)29-22(28(21)46-32-23(19)30(41)36(7,8)34(43)38(32,11)12)20(17(3)4)24-31(42)37(9,10)35(44)39(13,14)33(24)47-29/h16-20H,1-15H3/t19-,20+/m1/s1

Standard InChI Key:  WNADCLXGDKXCND-UXHICEINSA-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: 646.82

Molecular Weight (Monoisotopic): 646.3506

AlogP: 7.71

#Rotatable Bonds: 5

Polar Surface Area: 113.04

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:

CX LogP: 9.01

CX LogD: 9.01

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.24

Np Likeness Score: 1.14

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