ID: ALA5287744

Max Phase: Preclinical

Molecular Formula: C33H36N4O6S

Molecular Weight: 616.74

Representations

Canonical SMILES:  CC1(C)C=Cc2c(c(CNCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc3c2[nH]c2ccc(C(C)(C)C)cc23)O1

Standard InChI:  InChI=1S/C33H36N4O6S/c1-32(2,3)22-12-13-27-25(19-22)26-18-21(29-24(28(26)35-27)14-15-33(4,5)42-29)20-34-16-9-17-41-30-31(37(38)43-36-30)44(39,40)23-10-7-6-8-11-23/h6-8,10-15,18-19,34-35H,9,16-17,20H2,1-5H3

Standard InChI Key:  MSWBZJPTKBWQPI-UHFFFAOYSA-N

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

Properties

Molecular Weight: 616.74

Molecular Weight (Monoisotopic): 616.2356

AlogP: 5.82

#Rotatable Bonds: 9

Polar Surface Area: 133.39

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.38

CX LogP: 4.99

CX LogD: 3.97

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: 0.05

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