ID: ALA3417579

Max Phase: Preclinical

Molecular Formula: C50H64N4O10S

Molecular Weight: 913.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)N3CCC[C@H]3C(=O)OCCCCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C50H64N4O10S/c1-45(2)21-23-50(24-22-49(7)39(34(50)30-45)36(55)28-38-47(5)29-32(31-51)40(56)46(3,4)37(47)19-20-48(38,49)6)44(58)53-25-15-18-35(53)43(57)63-27-14-9-8-13-26-62-41-42(54(59)64-52-41)65(60,61)33-16-11-10-12-17-33/h10-12,16-17,28-29,34-35,37,39H,8-9,13-15,18-27,30H2,1-7H3/t34-,35-,37-,39-,47-,48+,49+,50-/m0/s1

Standard InChI Key:  ZGXHHWKSRZRDMM-YMQJSZFKSA-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: 913.15

Molecular Weight (Monoisotopic): 912.4343

AlogP: 7.83

#Rotatable Bonds: 12

Polar Surface Area: 200.88

Molecular Species: NEUTRAL

HBA: 12

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 0.83

CX LogP: 8.30

CX LogD: 8.30

Aromatic Rings: 2

Heavy Atoms: 65

QED Weighted: 0.11

Np Likeness Score: 0.67

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