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

ID: ALA4750991

Chembl Id: CHEMBL4750991

PubChem CID: 162651031

Max Phase: Preclinical

Molecular Formula: C29H29NO2

Molecular Weight: 423.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)C=Cc2c(c(C=O)cc3c4cc(C(C)(C)C)ccc4n(Cc4ccccc4)c23)O1

Standard InChI:  InChI=1S/C29H29NO2/c1-28(2,3)21-11-12-25-23(16-21)24-15-20(18-31)27-22(13-14-29(4,5)32-27)26(24)30(25)17-19-9-7-6-8-10-19/h6-16,18H,17H2,1-5H3

Standard InChI Key:  MXYFKQFVDFWADW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4750991

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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: 423.56

Molecular Weight (Monoisotopic): 423.2198

AlogP: 7.14

#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: 7.20

CX LogD: 7.20

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: 0.60

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