ID: ALA5285821

Max Phase: Preclinical

Molecular Formula: C32H34N4O6S

Molecular Weight: 602.71

Representations

Canonical SMILES:  CC1(C)C=Cc2c(c(CNCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc3c2[nH]c2ccc(C(C)(C)C)cc23)O1

Standard InChI:  InChI=1S/C32H34N4O6S/c1-31(2,3)21-11-12-26-24(18-21)25-17-20(28-23(27(25)34-26)13-14-32(4,5)41-28)19-33-15-16-40-29-30(36(37)42-35-29)43(38,39)22-9-7-6-8-10-22/h6-14,17-18,33-34H,15-16,19H2,1-5H3

Standard InChI Key:  HAPNCYCNQZJOMP-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: 602.71

Molecular Weight (Monoisotopic): 602.2199

AlogP: 5.43

#Rotatable Bonds: 8

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: 7.77

CX LogP: 4.94

CX LogD: 4.41

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: 0.07

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