4-benzyl-1,1,6-trimethyl-1,4-dihydro-3H-benzo[def]furo[3,2-b]carbazole-3,5(2H)-dione

ID: ALA5287859

Chembl Id: CHEMBL5287859

Max Phase: Preclinical

Molecular Formula: C26H21NO3

Molecular Weight: 395.46

Names and Identifiers

Canonical SMILES:  Cc1coc2c1C(=O)c1c3c-2ccc2c3c(n1Cc1ccccc1)C(=O)CC2(C)C

Standard InChI:  InChI=1S/C26H21NO3/c1-14-13-30-25-16-9-10-17-21-20(16)23(24(29)19(14)25)27(12-15-7-5-4-6-8-15)22(21)18(28)11-26(17,2)3/h4-10,13H,11-12H2,1-3H3

Standard InChI Key:  SHCADHKWQWUKKA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287859

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 395.46

Molecular Weight (Monoisotopic): 395.1521

AlogP: 5.67

#Rotatable Bonds: 2

Polar Surface Area: 52.21

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.99

CX LogD: 4.99

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: 0.73

References

1. Chen T, Zhu G, Meng X, Zhang X..  (2020)  Recent developments of small molecules with anti-inflammatory activities for the treatment of acute lung injury.,  207  [PMID:32916382] [10.1016/j.ejmech.2020.112660]

Source

Source(1):

• Scientific Literature