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

ID: ALA4791198

Chembl Id: CHEMBL4791198

PubChem CID: 162671541

Max Phase: Preclinical

Molecular Formula: C30H33NO

Molecular Weight: 423.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(Cn2c3ccc(C(C)(C)C)cc3c3cc(C)c4c(c32)C=CC(C)(C)O4)c1

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

Standard InChI Key:  USTGSBUAIQIOBE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4791198

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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: 0.30

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