ID: ALA3342217

Max Phase: Preclinical

Molecular Formula: C37H42N2O16S

Molecular Weight: 802.81

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)OCCCCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)OC[C@]32[C@@H]14

Standard InChI:  InChI=1S/C37H42N2O16S/c1-18(2)14-24(41)54-27-29-36-17-52-37(29,30(44)26(43)28(36)35(4)16-22(40)25(42)19(3)21(35)15-23(36)53-33(27)45)34(46)51-13-9-8-12-50-31-32(39(47)55-38-31)56(48,49)20-10-6-5-7-11-20/h5-7,10-11,14,21,23,26-30,42-44H,8-9,12-13,15-17H2,1-4H3/t21-,23+,26+,27+,28+,29+,30-,35-,36+,37+/m0/s1

Standard InChI Key:  GACAOJGJPCDGGH-PDFFLMGJSA-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: 802.81

Molecular Weight (Monoisotopic): 802.2255

AlogP: 1.20

#Rotatable Bonds: 11

Polar Surface Area: 262.23

Molecular Species: NEUTRAL

HBA: 17

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.64

CX Basic pKa:

CX LogP: 0.41

CX LogD: 0.38

Aromatic Rings: 2

Heavy Atoms: 56

QED Weighted: 0.09

Np Likeness Score: 1.96

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