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

ID: ALA5266536

Chembl Id: CHEMBL5266536

Max Phase: Preclinical

Molecular Formula: C37H38N4O7S

Molecular Weight: 682.80

Names and Identifiers

Canonical SMILES:  CC1(C)C=Cc2c(c(/C=C/C(=O)N3CCC(Oc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)CC3)cc3c2[nH]c2ccc(C(C)(C)C)cc23)O1

Standard InChI:  InChI=1S/C37H38N4O7S/c1-36(2,3)24-12-13-30-28(22-24)29-21-23(33-27(32(29)38-30)15-18-37(4,5)47-33)11-14-31(42)40-19-16-25(17-20-40)46-34-35(41(43)48-39-34)49(44,45)26-9-7-6-8-10-26/h6-15,18,21-22,25,38H,16-17,19-20H2,1-5H3/b14-11+

Standard InChI Key:  FPVUCHXNGPHJMZ-SDNWHVSQSA-N

Alternative Forms

1. Parent:

   

   ALA5266536

   ---

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: 682.80

Molecular Weight (Monoisotopic): 682.2461

AlogP: 6.34

#Rotatable Bonds: 6

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: 5.39

CX LogD: 5.39

Aromatic Rings: 5

Heavy Atoms: 49

QED Weighted: 0.16

Np Likeness Score: 0.14

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