(E)-4-(2-(1-(3-(8-(tert-butyl)-3,3-dimethyl-3,11-dihydropyrano[3,2-a]carbazol-5-yl)acryloyl)piperidin-4-yl)ethoxy)-3-(phenylsulfonyl)-1,2,5-oxadiazole 2-oxide

ID: ALA5287266

Chembl Id: CHEMBL5287266

Max Phase: Preclinical

Molecular Formula: C39H42N4O7S

Molecular Weight: 710.85

Names and Identifiers

Canonical SMILES:  CC1(C)C=Cc2c(c(/C=C/C(=O)N3CCC(CCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)CC3)cc3c2[nH]c2ccc(C(C)(C)C)cc23)O1

Standard InChI:  InChI=1S/C39H42N4O7S/c1-38(2,3)27-12-13-32-30(24-27)31-23-26(35-29(34(31)40-32)15-19-39(4,5)49-35)11-14-33(44)42-20-16-25(17-21-42)18-22-48-36-37(43(45)50-41-36)51(46,47)28-9-7-6-8-10-28/h6-15,19,23-25,40H,16-18,20-22H2,1-5H3/b14-11+

Standard InChI Key:  BDKYYGXSNORHNP-SDNWHVSQSA-N

Alternative Forms

1. Parent:

   

   ALA5287266

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 710.85

Molecular Weight (Monoisotopic): 710.2774

AlogP: 6.98

#Rotatable Bonds: 8

Polar Surface Area: 141.67

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.14

CX LogD: 6.14

Aromatic Rings: 5

Heavy Atoms: 51

QED Weighted: 0.13

Np Likeness Score: 0.06

References

1. Zang Y, Huang L, Chen X, Li C, Ma J, Chen X, Zhang D, Lai F..  (2022)  Novel nitric oxide-releasing derivatives of pyranocarbazole as antitumor agents: Design, synthesis, biological evaluation, and nitric oxide release studies.,  244  [PMID:36270090] [10.1016/j.ejmech.2022.114832]

Source

Source(1):

• Scientific Literature