ID: ALA3417578

Max Phase: Preclinical

Molecular Formula: C48H60N4O10S

Molecular Weight: 885.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)N3CCC[C@H]3C(=O)OCCCCOc3no[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/C48H60N4O10S/c1-43(2)19-21-48(22-20-47(7)37(32(48)28-43)34(53)26-36-45(5)27-30(29-49)38(54)44(3,4)35(45)17-18-46(36,47)6)42(56)51-23-13-16-33(51)41(55)61-25-12-11-24-60-39-40(52(57)62-50-39)63(58,59)31-14-9-8-10-15-31/h8-10,14-15,26-27,32-33,35,37H,11-13,16-25,28H2,1-7H3/t32-,33-,35-,37-,45-,46+,47+,48-/m0/s1

Standard InChI Key:  DZCJDMXQHZWSED-YDOUTGMUSA-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: 885.09

Molecular Weight (Monoisotopic): 884.4030

AlogP: 7.05

#Rotatable Bonds: 10

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: 7.51

CX LogD: 7.51

Aromatic Rings: 2

Heavy Atoms: 63

QED Weighted: 0.13

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