ID: ALA5189390

Max Phase: Preclinical

Molecular Formula: C41H57NO7

Molecular Weight: 675.91

Representations

Canonical SMILES:  CCN(CC)CCCOc1cc2c(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/C41H57NO7/c1-15-42(16-2)18-17-19-47-23-20-24-28(26(22(5)6)29-32(43)38(7,8)36(45)40(11,12)34(29)48-24)31-27(23)25(21(3)4)30-33(44)39(9,10)37(46)41(13,14)35(30)49-31/h20-22,25-26H,15-19H2,1-14H3/t25-,26+/m0/s1

Standard InChI Key:  YRXPDOFFPQIVJM-IZZNHLLZSA-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: 675.91

Molecular Weight (Monoisotopic): 675.4135

AlogP: 7.98

#Rotatable Bonds: 9

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: 9.10

CX LogP: 9.00

CX LogD: 7.29

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.19

Np Likeness Score: 0.69

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