ID: ALA5274215

Max Phase: Preclinical

Molecular Formula: C35H38N4O6S

Molecular Weight: 642.78

Representations

Canonical SMILES:  CC1(C)C=Cc2c(c(CN3CCC(Oc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)CC3)cc3c2[nH]c2ccc(C(C)(C)C)cc23)O1

Standard InChI:  InChI=1S/C35H38N4O6S/c1-34(2,3)23-11-12-29-27(20-23)28-19-22(31-26(30(28)36-29)13-16-35(4,5)44-31)21-38-17-14-24(15-18-38)43-32-33(39(40)45-37-32)46(41,42)25-9-7-6-8-10-25/h6-13,16,19-20,24,36H,14-15,17-18,21H2,1-5H3

Standard InChI Key:  CTDCOCKUGMUPSE-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: 642.78

Molecular Weight (Monoisotopic): 642.2512

AlogP: 6.30

#Rotatable Bonds: 6

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: 6.06

CX LogP: 5.30

CX LogD: 5.28

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.21

Np Likeness Score: -0.01

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