8-tert-butyl-3,3,5-trimethyl-11-(2-methylbenzyl)-3,11-dihydropyrano[3,2-a]carbazole

ID: ALA4782010

Chembl Id: CHEMBL4782010

PubChem CID: 162664141

Max Phase: Preclinical

Molecular Formula: C30H33NO

Molecular Weight: 423.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1Cn1c2ccc(C(C)(C)C)cc2c2cc(C)c3c(c21)C=CC(C)(C)O3

Standard InChI:  InChI=1S/C30H33NO/c1-19-10-8-9-11-21(19)18-31-26-13-12-22(29(3,4)5)17-24(26)25-16-20(2)28-23(27(25)31)14-15-30(6,7)32-28/h8-17H,18H2,1-7H3

Standard InChI Key:  LCEPOEZFTBBKNX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4782010

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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: 423.60

Molecular Weight (Monoisotopic): 423.2562

AlogP: 7.94

#Rotatable Bonds: 2

Polar Surface Area: 14.16

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.51

CX LogD: 8.51

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: 0.37

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