8-tert-butyl-3,3-dimethyl-3,11-dihydropyrano[3,2-a]carbazole-5-carbaldehyde

ID: ALA4764411

Chembl Id: CHEMBL4764411

PubChem CID: 162661802

Max Phase: Preclinical

Molecular Formula: C22H23NO2

Molecular Weight: 333.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)C=Cc2c(c(C=O)cc3c2[nH]c2ccc(C(C)(C)C)cc23)O1

Standard InChI:  InChI=1S/C22H23NO2/c1-21(2,3)14-6-7-18-16(11-14)17-10-13(12-24)20-15(19(17)23-18)8-9-22(4,5)25-20/h6-12,23H,1-5H3

Standard InChI Key:  FCURPBCSDOKQGO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4764411

   ---

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

Calculated Properties

Molecular Weight: 333.43

Molecular Weight (Monoisotopic): 333.1729

AlogP: 5.62

#Rotatable Bonds: 1

Polar Surface Area: 42.09

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: 1.43

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]

Source

Source(1):

• Scientific Literature