ID: ALA3417569

Max Phase: Preclinical

Molecular Formula: C45H52N4O10S

Molecular Weight: 841.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)NCC(=O)OCC#CCOc3no[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/C45H52N4O10S/c1-40(2)17-19-45(39(53)47-27-34(51)57-21-11-12-22-58-37-38(49(54)59-48-37)60(55,56)29-13-9-8-10-14-29)20-18-44(7)35(30(45)25-40)31(50)23-33-42(5)24-28(26-46)36(52)41(3,4)32(42)15-16-43(33,44)6/h8-10,13-14,23-24,30,32,35H,15-22,25,27H2,1-7H3,(H,47,53)/t30-,32-,35-,42-,43+,44+,45-/m0/s1

Standard InChI Key:  ATBHJBNVRXUIPV-GRKOGERCSA-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: 841.00

Molecular Weight (Monoisotopic): 840.3404

AlogP: 5.40

#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: 12.16

CX Basic pKa:

CX LogP: 6.54

CX LogD: 6.54

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.20

Np Likeness Score: 0.77

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