(R)-9s

ID: ALA4753450

Chembl Id: CHEMBL4753450

PubChem CID: 162653752

Max Phase: Preclinical

Molecular Formula: C15H18Cl2N4O

Molecular Weight: 304.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](c1cccc(CN)c1)n1cc(Cl)cc(C(N)=O)c1=N.Cl

Standard InChI:  InChI=1S/C15H17ClN4O.ClH/c1-9(11-4-2-3-10(5-11)7-17)20-8-12(16)6-13(14(20)18)15(19)21;/h2-6,8-9,18H,7,17H2,1H3,(H2,19,21);1H/t9-;/m0./s1

Standard InChI Key:  PIRKVXKOMRREFI-FVGYRXGTSA-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: 304.78

Molecular Weight (Monoisotopic): 304.1091

AlogP: 1.79

#Rotatable Bonds: 4

Polar Surface Area: 97.89

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.32

CX LogP: 0.96

CX LogD: -1.94

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -0.68

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)  Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210307]

4. EUbOPEN.  (2023)  Selectivity Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5212743]

Source

Source(2):

• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library