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

ID: ALA4740569

Chembl Id: CHEMBL4740569

PubChem CID: 162645087

Max Phase: Preclinical

Molecular Formula: C30H31NO2

Molecular Weight: 437.58

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H31NO2/c1-19-8-7-9-20(14-19)17-31-26-11-10-22(29(2,3)4)16-24(26)25-15-21(18-32)28-23(27(25)31)12-13-30(5,6)33-28/h7-16,18H,17H2,1-6H3

Standard InChI Key:  LPERGJRRBNJIEO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4740569

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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: 437.58

Molecular Weight (Monoisotopic): 437.2355

AlogP: 7.45

#Rotatable Bonds: 3

Polar Surface Area: 31.23

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.71

CX LogD: 7.71

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: 0.39

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