ID: ALA5280778

Max Phase: Preclinical

Molecular Formula: C36H40N4O6S

Molecular Weight: 656.81

Representations

Canonical SMILES:  CC1(C)C=Cc2c(c(CN3CCC(COc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)CC3)cc3c2[nH]c2ccc(C(C)(C)C)cc23)O1

Standard InChI:  InChI=1S/C36H40N4O6S/c1-35(2,3)25-11-12-30-28(20-25)29-19-24(32-27(31(29)37-30)13-16-36(4,5)45-32)21-39-17-14-23(15-18-39)22-44-33-34(40(41)46-38-33)47(42,43)26-9-7-6-8-10-26/h6-13,16,19-20,23,37H,14-15,17-18,21-22H2,1-5H3

Standard InChI Key:  DACKGUNEBZRWAY-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: 656.81

Molecular Weight (Monoisotopic): 656.2669

AlogP: 6.55

#Rotatable Bonds: 7

Polar Surface Area: 124.60

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.95

CX LogP: 5.72

CX LogD: 5.59

Aromatic Rings: 5

Heavy Atoms: 47

QED Weighted: 0.20

Np Likeness Score: -0.11

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