ID: ALA5291252

Max Phase: Preclinical

Molecular Formula: C35H36N4O7S

Molecular Weight: 656.76

Representations

Canonical SMILES:  CC(CNC(=O)/C=C/c1cc2c([nH]c3ccc(C(C)(C)C)cc32)c2c1OC(C)(C)C=C2)Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C35H36N4O7S/c1-21(44-32-33(39(41)46-38-32)47(42,43)24-10-8-7-9-11-24)20-36-29(40)15-12-22-18-27-26-19-23(34(2,3)4)13-14-28(26)37-30(27)25-16-17-35(5,6)45-31(22)25/h7-19,21,37H,20H2,1-6H3,(H,36,40)/b15-12+

Standard InChI Key:  QXBSVEKCTDRHQE-NTCAYCPXSA-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: 656.76

Molecular Weight (Monoisotopic): 656.2305

AlogP: 5.85

#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: 5.56

CX LogD: 5.56

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.16

Np Likeness Score: 0.19

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