BMS-345541 (ditrifluoroacetate)

ID: ALA4799297

Chembl Id: CHEMBL4799297

PubChem CID: 132285172

Max Phase: Preclinical

Molecular Formula: C18H19F6N5O4

Molecular Weight: 255.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C14H17N5.2C2HF3O2/c1-9-3-4-11-12(7-9)19-10(2)8-17-14(19)13(18-11)16-6-5-15;2*3-2(4,5)1(6)7/h3-4,7-8H,5-6,15H2,1-2H3,(H,16,18);2*(H,6,7)

Standard InChI Key:  OWHLFAMVTWAXBL-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: 255.32

Molecular Weight (Monoisotopic): 255.1484

AlogP: 1.87

#Rotatable Bonds: 3

Polar Surface Area: 68.24

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.61

CX LogP: 0.93

CX LogD: -1.23

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.75

Np Likeness Score: -1.60

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 Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5209897]

4. EUbOPEN.  (2023)  Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210307]

5. 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