ID: ALA4552633

Max Phase: Preclinical

Molecular Formula: C41H57NO8

Molecular Weight: 691.91

Molecule Type: Unknown

Representations

Canonical SMILES:  CO[C@@H]1C[C@@H](O)/C=C/C=C/C=C\[C@H](C)[C@@H]([C@@H](C)[C@@H](O)C[C@@H](C)O)OC(=O)/C=C\C=C\C=C/C(C)=C/[C@@H](C)[C@@H](O)/C=C\C=C\c2coc(n2)[C@@H]1C

Standard InChI:  InChI=1S/C41H57NO8/c1-28-18-12-8-11-15-23-39(47)50-40(32(5)37(46)25-31(4)43)29(2)19-13-9-10-14-21-35(44)26-38(48-7)33(6)41-42-34(27-49-41)20-16-17-22-36(45)30(3)24-28/h8-24,27,29-33,35-38,40,43-46H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+/t29-,30+,31+,32-,33+,35-,36-,37-,38+,40-/m0/s1

Standard InChI Key:  ATQKOUYCGKRYRF-FIEVXVAVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 691.91

Molecular Weight (Monoisotopic): 691.4084

AlogP: 6.72

#Rotatable Bonds: 5

Polar Surface Area: 142.48

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.13

CX LogP: 5.63

CX LogD: 5.63

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.25

Np Likeness Score: 1.83

References

1. Wang S, Gegenfurtner FA, Crevenna AH, Ziegenhain C, Kliesmete Z, Enard W, Müller R, Vollmar AM, Schneider S, Zahler S..  (2019)  Chivosazole A Modulates Protein-Protein Interactions of Actin.,  82  (7): [PMID:31260301] [10.1021/acs.jnatprod.9b00335]

Source

Source(1):

• Scientific Literature