ID: ALA4749284

Max Phase: Preclinical

Molecular Formula: C27H35N3O

Molecular Weight: 417.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(Cc2cc3c([nH]c4ccc(C(C)(C)C)cc43)c3c2OC(C)(C)C=C3)CC1

Standard InChI:  InChI=1S/C27H35N3O/c1-26(2,3)19-7-8-23-21(16-19)22-15-18(17-30-13-11-29(6)12-14-30)25-20(24(22)28-23)9-10-27(4,5)31-25/h7-10,15-16,28H,11-14,17H2,1-6H3

Standard InChI Key:  CJGSWFSAVFUJTJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 417.60

Molecular Weight (Monoisotopic): 417.2780

AlogP: 5.55

#Rotatable Bonds: 2

Polar Surface Area: 31.50

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.68

CX LogP: 5.33

CX LogD: 4.86

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: 0.46

References

1. Liu K,Zang Y,Shen C,Li C,Ma J,Yang J,Sun X,Chen X,Wang N,Zhang D.  (2021)  Synthesis and biological evaluation of pyranocarbazole derivatives as Anti-tumor agents.,  33  [PMID:33316408] [10.1016/j.bmcl.2020.127739]

2. 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