KH-CARB13

ID: ALA4746004

Chembl Id: CHEMBL4746004

PubChem CID: 162648556

Max Phase: Preclinical

Molecular Formula: C17H17Cl3N4O

Molecular Weight: 363.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCNCC1)NC2=O

Standard InChI:  InChI=1S/C17H16Cl2N4O.ClH/c1-23-14-9(2-3-11(18)13(14)19)12-10(8-20)17(4-6-21-7-5-17)22-16(24)15(12)23;/h2-3,10,21H,4-7H2,1H3,(H,22,24);1H

Standard InChI Key:  LHQGPTHINHBIEI-UHFFFAOYSA-N

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: 363.25

Molecular Weight (Monoisotopic): 362.0701

AlogP: 2.96

#Rotatable Bonds: ┄

Polar Surface Area: 69.85

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.88

CX Basic pKa: 10.00

CX LogP: 1.54

CX LogD: -0.97

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: -0.14

References

1.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

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

3. EUbOPEN.  (2023)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library 3,  [10.6019/CHEMBL5209684]

Source

Source(1):

• EUbOPEN Chemogenomic Library