ID: ALA3342213

Max Phase: Preclinical

Molecular Formula: C42H44N2O14

Molecular Weight: 800.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(OCc5ccc(OCc6c(-c7ccccc7)no[n+]6[O-])cc5)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24

Standard InChI:  InChI=1S/C42H44N2O14/c1-21(2)15-30(46)57-34-36-41-20-55-42(36,39(50)52-5)37(48)32(47)35(41)40(4)17-28(45)33(22(3)26(40)16-29(41)56-38(34)49)54-18-23-11-13-25(14-12-23)53-19-27-31(43-58-44(27)51)24-9-7-6-8-10-24/h6-15,26,29,32,34-37,47-48H,16-20H2,1-5H3/t26-,29+,32+,34+,35+,36+,37-,40-,41+,42+/m0/s1

Standard InChI Key:  NDGKASWBIXVVPD-ASYKHDRWSA-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: 800.81

Molecular Weight (Monoisotopic): 800.2793

AlogP: 3.04

#Rotatable Bonds: 10

Polar Surface Area: 217.09

Molecular Species: NEUTRAL

HBA: 15

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.75

CX Basic pKa:

CX LogP: 1.65

CX LogD: 1.65

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.13

Np Likeness Score: 2.00

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