Benzo[d][1,3]dioxo1-5-yl(9-(pyrimidin-2-yl)-9H-carbazol-1-yl)methanone

ID: ALA5190933

Chembl Id: CHEMBL5190933

PubChem CID: 163322230

Max Phase: Preclinical

Molecular Formula: C24H15N3O3

Molecular Weight: 393.40

Names and Identifiers

Canonical SMILES:  O=C(c1ccc2c(c1)OCO2)c1cccc2c3ccccc3n(-c3ncccn3)c12

Standard InChI:  InChI=1S/C24H15N3O3/c28-23(15-9-10-20-21(13-15)30-14-29-20)18-7-3-6-17-16-5-1-2-8-19(16)27(22(17)18)24-25-11-4-12-26-24/h1-13H,14H2

Standard InChI Key:  JNRQJBKOMNNIRT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5190933

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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: 393.40

Molecular Weight (Monoisotopic): 393.1113

AlogP: 4.53

#Rotatable Bonds: 3

Polar Surface Area: 66.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.45

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -0.58

References

1. Su XX, Chen YR, Wu JQ, Wu XZ, Li KT, Wang XN, Sun JW, Wang H, Ou TM..  (2022)  Design, synthesis, and evaluation of 9-(pyrimidin-2-yl)-9H-carbazole derivatives disrupting mitochondrial homeostasis in human lung adenocarcinoma.,  232  [PMID:35219149] [10.1016/j.ejmech.2022.114200]

Source

Source(1):

• Scientific Literature