3-[3-[(1-benzyl-4-piperidyl)methyl]-5-methyl-2-oxo-hexahydropyrimidin-1-yl]benzamidine;2,2,2-trifluoroacetic acid

ID: ALA5200864

Cas Number: 1832686-44-8

PubChem CID: 102004307

Product Number: S412134, Order Now?

Max Phase: Preclinical

Molecular Formula: C27H34F3N5O3

Molecular Weight: 419.57

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H33N5O.C2HF3O2/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;3-2(4,5)1(6)7/h2-9,14,19,21H,10-13,15-18H2,1H3,(H3,26,27);(H,6,7)

Standard InChI Key:  QJFJKJLPPLYFJA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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  9 38  2  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

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. Liang F, Xu X, Tu Y..  (2022)  Resveratrol inhibited hepatocyte apoptosis and alleviated liver fibrosis through miR-190a-5p /HGF axis.,  57  [PMID:35093804] [10.1016/j.bmc.2021.116593]

Source

Source(1):

• Scientific Literature