ID: ALA5279007

Max Phase: Preclinical

Molecular Formula: C34H34N4O7S

Molecular Weight: 642.73

Representations

Canonical SMILES:  CC1(C)C=Cc2c(c(/C=C/C(=O)NCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc3c2[nH]c2ccc(C(C)(C)C)cc23)O1

Standard InChI:  InChI=1S/C34H34N4O7S/c1-33(2,3)22-12-13-27-25(20-22)26-19-21(30-24(29(26)36-27)15-16-34(4,5)44-30)11-14-28(39)35-17-18-43-31-32(38(40)45-37-31)46(41,42)23-9-7-6-8-10-23/h6-16,19-20,36H,17-18H2,1-5H3,(H,35,39)/b14-11+

Standard InChI Key:  OQHXGGOCWYUDTQ-SDNWHVSQSA-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: 642.73

Molecular Weight (Monoisotopic): 642.2148

AlogP: 5.47

#Rotatable Bonds: 8

Polar Surface Area: 150.46

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.15

CX LogD: 5.15

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.13

Np Likeness Score: 0.08

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