ID: ALA3342218

Max Phase: Preclinical

Molecular Formula: C41H42N2O14

Molecular Weight: 786.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=C(O)C(=O)C[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@]4(C(=O)OCc5ccc(OCc6c(-c7ccccc7)no[n+]6[O-])cc5)OC[C@]32[C@@H]14

Standard InChI:  InChI=1S/C41H42N2O14/c1-20(2)14-29(45)56-33-35-40-19-54-41(35,36(48)32(47)34(40)39(4)16-27(44)31(46)21(3)25(39)15-28(40)55-37(33)49)38(50)53-17-22-10-12-24(13-11-22)52-18-26-30(42-57-43(26)51)23-8-6-5-7-9-23/h5-14,25,28,32-36,46-48H,15-19H2,1-4H3/t25-,28+,32+,33+,34+,35+,36-,39-,40+,41+/m0/s1

Standard InChI Key:  SFEFKYDYEYQCFT-NZQKGVCOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 786.79

Molecular Weight (Monoisotopic): 786.2636

AlogP: 2.95

#Rotatable Bonds: 9

Polar Surface Area: 228.09

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.64

CX Basic pKa:

CX LogP: 1.72

CX LogD: 1.69

Aromatic Rings: 3

Heavy Atoms: 57

QED Weighted: 0.12

Np Likeness Score: 2.03

References

1. Tang W, Xie J, Xu S, Lv H, Lin M, Yuan S, Bai J, Hou Q, Yu S..  (2014)  Novel nitric oxide-releasing derivatives of brusatol as anti-inflammatory agents: design, synthesis, biological evaluation, and nitric oxide release studies.,  57  (18): [PMID:25179783] [10.1021/jm5007534]

Source

Source(1):

• Scientific Literature