3-(3-((1-benzylpiperidin-4-yl)methyl)-5-methyl-2-oxotetrahydropyrimidin-1(2H)-yl)benzimidamide

ID: ALA3781349

Chembl Id: CHEMBL3781349

Cas Number: 1832686-43-7

PubChem CID: 91827690

Max Phase: Preclinical

Molecular Formula: C25H33N5O

Molecular Weight: 419.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1

Standard InChI:  InChI=1S/C25H33N5O/c1-19-15-29(25(31)30(16-19)23-9-5-8-22(14-23)24(26)27)18-21-10-12-28(13-11-21)17-20-6-3-2-4-7-20/h2-9,14,19,21H,10-13,15-18H2,1H3,(H3,26,27)

Standard InChI Key:  HGBLIBDRBSWLRN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3781349

   Tetrahydro-pyrimidin-1-yl]-benzamidine

2. Alternative Forms:

   

   ALA3781349

   SRI 31215 TFA

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

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: 419.57

Molecular Weight (Monoisotopic): 419.2685

AlogP: 3.76

#Rotatable Bonds: 6

Polar Surface Area: 76.66

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.17

CX LogP: 2.69

CX LogD: -1.22

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -1.19

References

1. Venukadasula PK, Owusu BY, Bansal N, Ross LJ, Hobrath JV, Bao D, Truss JW, Stackhouse M, Messick TE, Klampfer L, Galemmo RA..  (2016)  Design and Synthesis of Nonpeptide Inhibitors of Hepatocyte Growth Factor Activation.,  7  (2): [PMID:26985294] [10.1021/acsmedchemlett.5b00357]

2. Damalanka VC, Wildman SA, Janetka JW..  (2019)  Piperidine carbamate peptidomimetic inhibitors of the serine proteases HGFA, matriptase and hepsin.,  10  (9): [PMID:31803403] [10.1039/C9MD00234K]

Source

Source(1):

• Scientific Literature