N-[4-(1-Acetyl-piperidin-4-yl)-3-trifluoromethyl-benzoyl]-guanidine

ID: ALA2170610

Chembl Id: CHEMBL2170610

Cas Number: 1204329-34-9

PubChem CID: 51031001

Max Phase: Preclinical

Molecular Formula: C16H19F3N4O2

Molecular Weight: 356.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCC(c2ccc(C(=O)NC(=N)N)cc2C(F)(F)F)CC1

Standard InChI:  InChI=1S/C16H19F3N4O2/c1-9(24)23-6-4-10(5-7-23)12-3-2-11(14(25)22-15(20)21)8-13(12)16(17,18)19/h2-3,8,10H,4-7H2,1H3,(H4,20,21,22,25)

Standard InChI Key:  QMHRLXNEGYTSRV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2170610

   BI 9627

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

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: 356.35

Molecular Weight (Monoisotopic): 356.1460

AlogP: 2.05

#Rotatable Bonds: 2

Polar Surface Area: 99.28

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.49

CX Basic pKa: 8.08

CX LogP: 1.14

CX LogD: 0.39

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -0.95

References

1. Huber JD, Bentzien J, Boyer SJ, Burke J, De Lombaert S, Eickmeier C, Guo X, Haist JV, Hickey ER, Kaplita P, Karmazyn M, Kemper R, Kennedy CA, Kirrane T, Madwed JB, Mainolfi E, Nagaraja N, Soleymanzadeh F, Swinamer A, Eldrup AB..  (2012)  Identification of a potent sodium hydrogen exchanger isoform 1 (NHE1) inhibitor with a suitable profile for chronic dosing and demonstrated cardioprotective effects in a preclinical model of myocardial infarction in the rat.,  55  (16): [PMID:22803959] [10.1021/jm300601d]

2. SGC Frankfurt.  (2021)  Data for DCP probe BI-9627,  [10.6019/CHEMBL4507279]

3.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

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

5. EUbOPEN.  (2023)  Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5209897]

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

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

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

9. EUbOPEN.  (2023)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library,  [10.6019/CHEMBL5308504]

Source

Source(4):

• Scientific Literature
• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library