3-(3-chlorophenyl)-6,7-dihydropyrrolo[3,4-g]indol-8(1H)-one

ID: ALA4796016

Chembl Id: CHEMBL4796016

PubChem CID: 138991772

Max Phase: Preclinical

Molecular Formula: C16H11ClN2O

Molecular Weight: 282.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1NCc2ccc3c(-c4cccc(Cl)c4)c[nH]c3c21

Standard InChI:  InChI=1S/C16H11ClN2O/c17-11-3-1-2-9(6-11)13-8-18-15-12(13)5-4-10-7-19-16(20)14(10)15/h1-6,8,18H,7H2,(H,19,20)

Standard InChI Key:  XZCWNSGWBUAUOO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4796016

   ---

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: 282.73

Molecular Weight (Monoisotopic): 282.0560

AlogP: 3.73

#Rotatable Bonds: 1

Polar Surface Area: 44.89

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.52

CX Basic pKa: ┄

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.70

Np Likeness Score: -0.20

References

1. Schröder M,Bullock AN,Fedorov O,Bracher F,Chaikuad A,Knapp S.  (2020)  DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.,  63  (18): [PMID:32787076] [10.1021/acs.jmedchem.0c00898]

2.  (2022)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte),  [10.6019/CHEMBL5058564]

3. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

4. Qin Z, Qin L, Feng X, Li Z, Bian J..  (2021)  Development of Cdc2-like Kinase 2 Inhibitors: Achievements and Future Directions.,  64  (18.0): [PMID:34519506] [10.1021/acs.jmedchem.1c00985]

5. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

Source

Source(2):

• Scientific Literature
• EUbOPEN Chemogenomic Library