ID: ALA5279632

Max Phase: Preclinical

Molecular Formula: C38H40N4O7S

Molecular Weight: 696.83

Representations

Canonical SMILES:  CC1(C)C=Cc2c(c(/C=C/C(=O)N3CCC(COc4no[n+]([O-])c4S(=O)(=O)c4ccccc4)CC3)cc3c2[nH]c2ccc(C(C)(C)C)cc23)O1

Standard InChI:  InChI=1S/C38H40N4O7S/c1-37(2,3)26-12-13-31-29(22-26)30-21-25(34-28(33(30)39-31)15-18-38(4,5)48-34)11-14-32(43)41-19-16-24(17-20-41)23-47-35-36(42(44)49-40-35)50(45,46)27-9-7-6-8-10-27/h6-15,18,21-22,24,39H,16-17,19-20,23H2,1-5H3/b14-11+

Standard InChI Key:  DKVMBYJMODOSBU-SDNWHVSQSA-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: 696.83

Molecular Weight (Monoisotopic): 696.2618

AlogP: 6.59

#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: 5.82

CX LogD: 5.82

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.15

Np Likeness Score: 0.04

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