ID: ALA3417574

Max Phase: Preclinical

Molecular Formula: C46H54N4O10S

Molecular Weight: 855.02

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H](NC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)OCC#CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C46H54N4O10S/c1-28(39(53)59-23-13-12-22-58-37-38(50(55)60-49-37)61(56,57)30-14-10-9-11-15-30)48-40(54)46-20-18-41(2,3)26-31(46)35-32(51)24-34-43(6)25-29(27-47)36(52)42(4,5)33(43)16-17-44(34,7)45(35,8)19-21-46/h9-11,14-15,24-25,28,31,33,35H,16-23,26H2,1-8H3,(H,48,54)/t28-,31+,33+,35+,43+,44-,45-,46+/m1/s1

Standard InChI Key:  KKTRYVKRKJDYMA-BFASAQIJSA-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: 855.02

Molecular Weight (Monoisotopic): 854.3561

AlogP: 5.79

#Rotatable Bonds: 8

Polar Surface Area: 209.67

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.02

CX Basic pKa: 0.21

CX LogP: 7.08

CX LogD: 7.08

Aromatic Rings: 2

Heavy Atoms: 61

QED Weighted: 0.19

Np Likeness Score: 0.84

References

1. Ai Y, Kang F, Huang Z, Xue X, Lai Y, Peng S, Tian J, Zhang Y..  (2015)  Synthesis of CDDO-amino acid-nitric oxide donor trihybrids as potential antitumor agents against both drug-sensitive and drug-resistant colon cancer.,  58  (5): [PMID:25675144] [10.1021/jm5019302]

Source

Source(1):

• Scientific Literature