ID: ALA5288999

Max Phase: Preclinical

Molecular Formula: C35H36N4O7S

Molecular Weight: 656.76

Representations

Canonical SMILES:  CC1(C)C=Cc2c(c(/C=C/C(=O)NCCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc3c2[nH]c2ccc(C(C)(C)C)cc23)O1

Standard InChI:  InChI=1S/C35H36N4O7S/c1-34(2,3)23-13-14-28-26(21-23)27-20-22(31-25(30(27)37-28)16-17-35(4,5)45-31)12-15-29(40)36-18-9-19-44-32-33(39(41)46-38-32)47(42,43)24-10-7-6-8-11-24/h6-8,10-17,20-21,37H,9,18-19H2,1-5H3,(H,36,40)/b15-12+

Standard InChI Key:  MPFGQLXUUKKCGS-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: 5.86

#Rotatable Bonds: 9

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: 5.20

CX LogD: 5.20

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.11

Np Likeness Score: 0.10

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