ID: ALA3342214

Max Phase: Preclinical

Molecular Formula: C37H42N2O18S

Molecular Weight: 834.81

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(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)CCC(=O)OCCCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)[C@@H]24

Standard InChI:  InChI=1S/C37H42N2O18S/c1-18-20-15-22-36-17-54-37(34(47)51-3,30(45)26(44)28(36)35(20,2)16-21(40)25(18)43)29(36)27(33(46)55-22)56-24(42)12-11-23(41)52-13-7-8-14-53-31-32(39(48)57-38-31)58(49,50)19-9-5-4-6-10-19/h4-6,9-10,20,22,26-30,43-45H,7-8,11-17H2,1-3H3/t20-,22+,26+,27+,28+,29+,30-,35-,36+,37+/m0/s1

Standard InChI Key:  CXNPIRVDHAZWTI-QKAUTLGHSA-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: 834.81

Molecular Weight (Monoisotopic): 834.2153

AlogP: 0.19

#Rotatable Bonds: 13

Polar Surface Area: 288.53

Molecular Species: NEUTRAL

HBA: 19

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.64

CX Basic pKa:

CX LogP: -1.73

CX LogD: -1.75

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.11

Np Likeness Score: 1.78

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