8-tert-butyl-11-(4-chlorobenzyl)-3,3,5-trimethyl-3,11-dihydropyrano[3,2-a]carbazole

ID: ALA4776063

Chembl Id: CHEMBL4776063

PubChem CID: 162642977

Max Phase: Preclinical

Molecular Formula: C29H30ClNO

Molecular Weight: 444.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2c3cc(C(C)(C)C)ccc3n(Cc3ccc(Cl)cc3)c2c2c1OC(C)(C)C=C2

Standard InChI:  InChI=1S/C29H30ClNO/c1-18-15-24-23-16-20(28(2,3)4)9-12-25(23)31(17-19-7-10-21(30)11-8-19)26(24)22-13-14-29(5,6)32-27(18)22/h7-16H,17H2,1-6H3

Standard InChI Key:  FGNLKOZYQZOEFQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4776063

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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: 444.02

Molecular Weight (Monoisotopic): 443.2016

AlogP: 8.29

#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: 8.60

CX LogD: 8.60

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: 0.32

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