ID: ALA5195639

Max Phase: Preclinical

Molecular Formula: C40H55NO7

Molecular Weight: 661.88

Representations

Canonical SMILES:  CCN(CC)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/C40H55NO7/c1-15-41(16-2)17-18-46-22-19-23-27(25(21(5)6)28-31(42)37(7,8)35(44)39(11,12)33(28)47-23)30-26(22)24(20(3)4)29-32(43)38(9,10)36(45)40(13,14)34(29)48-30/h19-21,24-25H,15-18H2,1-14H3/t24-,25+/m0/s1

Standard InChI Key:  CSRQZSQHVQJVKH-LOSJGSFVSA-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: 661.88

Molecular Weight (Monoisotopic): 661.3979

AlogP: 7.59

#Rotatable Bonds: 8

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: 8.55

CX LogP: 8.94

CX LogD: 7.76

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.26

Np Likeness Score: 0.68

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