5,11-dimethyl-1-oxo-2,6-dihydro-1H-pyrido[4,3-b]carbazol-9-yl benzoate

ID: ALA5209373

Chembl Id: CHEMBL5209373

Cas Number: 83947-94-8

PubChem CID: 13074411

Max Phase: Preclinical

Molecular Formula: C24H18N2O3

Molecular Weight: 382.42

Names and Identifiers

Canonical SMILES:  Cc1c2cc[nH]c(=O)c2c(C)c2c1[nH]c1ccc(OC(=O)c3ccccc3)cc12

Standard InChI:  InChI=1S/C24H18N2O3/c1-13-17-10-11-25-23(27)21(17)14(2)20-18-12-16(8-9-19(18)26-22(13)20)29-24(28)15-6-4-3-5-7-15/h3-12,26H,1-2H3,(H,25,27)

Standard InChI Key:  BPGBAEXPBQHBSV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5209373

   YL48YW74QQ

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: 382.42

Molecular Weight (Monoisotopic): 382.1317

AlogP: 5.00

#Rotatable Bonds: 2

Polar Surface Area: 74.95

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.75

CX Basic pKa: ┄

CX LogP: 5.13

CX LogD: 5.13

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.33

Np Likeness Score: 0.05

References

1. Hanke T, Mathea S, Woortman J, Salah E, Berger BT, Tumber A, Kashima R, Hata A, Kuster B, Müller S, Knapp S..  (2022)  Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes.,  65  (19.0): [PMID:36136092] [10.1021/acs.jmedchem.2c01106]

2. Manetti F..  (2018)  Recent advances in the rational design and development of LIM kinase inhibitors are not enough to enter clinical trials.,  155  [PMID:29908439] [10.1016/j.ejmech.2018.06.016]

Source

Source(1):

• Scientific Literature