ID: ALA5273655

Max Phase: Preclinical

Molecular Formula: C37H42N4O6S

Molecular Weight: 670.83

Representations

Canonical SMILES:  CC1(C)C=Cc2c(c(CN3CCC(CCOc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)CC3)cc3c2[nH]c2ccc(C(C)(C)C)cc23)O1

Standard InChI:  InChI=1S/C37H42N4O6S/c1-36(2,3)26-11-12-31-29(22-26)30-21-25(33-28(32(30)38-31)13-17-37(4,5)46-33)23-40-18-14-24(15-19-40)16-20-45-34-35(41(42)47-39-34)48(43,44)27-9-7-6-8-10-27/h6-13,17,21-22,24,38H,14-16,18-20,23H2,1-5H3

Standard InChI Key:  JYZIBCHERPIBJU-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: 670.83

Molecular Weight (Monoisotopic): 670.2825

AlogP: 6.94

#Rotatable Bonds: 8

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: 7.24

CX LogP: 6.04

CX LogD: 5.82

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.18

Np Likeness Score: -0.09

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