(R)-9-acetyl-6-(2-(1-methylpyrrolidin-2-yl)ethyl)-1,2-dihydrocyclopenta[c]carbazol-3(6H)-one

ID: ALA2436173

Chembl Id: CHEMBL2436173

PubChem CID: 44519134

Max Phase: Preclinical

Molecular Formula: C24H26N2O2

Molecular Weight: 374.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc2c(c1)c1c3c(ccc1n2CC[C@H]1CCCN1C)C(=O)CC3

Standard InChI:  InChI=1S/C24H26N2O2/c1-15(27)16-5-8-21-20(14-16)24-19-7-10-23(28)18(19)6-9-22(24)26(21)13-11-17-4-3-12-25(17)2/h5-6,8-9,14,17H,3-4,7,10-13H2,1-2H3/t17-/m1/s1

Standard InChI Key:  HCMMBTOYIMVPBJ-QGZVFWFLSA-N

Alternative Forms

1. Parent:

   

   ALA2436173

   9-acetyl-6-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-1,2-dihydrocyclopenta[c]carbazol-3-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 374.48

Molecular Weight (Monoisotopic): 374.1994

AlogP: 4.61

#Rotatable Bonds: 4

Polar Surface Area: 42.31

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.77

CX LogP: 3.28

CX LogD: 1.90

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.63

Np Likeness Score: -0.09

References

1. Rongved P, Kirsch G, Bouaziz Z, Jose J, Le Borgne M..  (2013)  Indenoindoles and cyclopentacarbazoles as bioactive compounds: synthesis and biological applications.,  69  [PMID:24090918] [10.1016/j.ejmech.2013.08.049]

Source

Source(1):

• Scientific Literature