ID: ALA5275497

Max Phase: Preclinical

Molecular Formula: C37H38N4O7S

Molecular Weight: 682.80

Representations

Canonical SMILES:  CC1(C)C=Cc2c(c(/C=C/C(=O)N3CCCC3COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)cc3c2[nH]c2ccc(C(C)(C)C)cc23)O1

Standard InChI:  InChI=1S/C37H38N4O7S/c1-36(2,3)24-14-15-30-28(21-24)29-20-23(33-27(32(29)38-30)17-18-37(4,5)47-33)13-16-31(42)40-19-9-10-25(40)22-46-34-35(41(43)48-39-34)49(44,45)26-11-7-6-8-12-26/h6-8,11-18,20-21,25,38H,9-10,19,22H2,1-5H3/b16-13+

Standard InChI Key:  KLNOTNRFNIJSIW-DTQAZKPQSA-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: 682.80

Molecular Weight (Monoisotopic): 682.2461

AlogP: 6.34

#Rotatable Bonds: 7

Polar Surface Area: 141.67

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.79

CX LogD: 5.79

Aromatic Rings: 5

Heavy Atoms: 49

QED Weighted: 0.15

Np Likeness Score: 0.17

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