N-(4-carbamimidoylbenzyl)-2-(3-fluoro-4-(isopropylamino)biphenyl-2-yl)acetamide

ID: ALA3632877

Chembl Id: CHEMBL3632877

PubChem CID: 122194805

Max Phase: Preclinical

Molecular Formula: C25H27FN4O

Molecular Weight: 418.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Nc1ccc(-c2ccccc2)c(CC(=O)NCc2ccc(C(=N)N)cc2)c1F

Standard InChI:  InChI=1S/C25H27FN4O/c1-16(2)30-22-13-12-20(18-6-4-3-5-7-18)21(24(22)26)14-23(31)29-15-17-8-10-19(11-9-17)25(27)28/h3-13,16,30H,14-15H2,1-2H3,(H3,27,28)(H,29,31)

Standard InChI Key:  IJHKSKJRRNOZMS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3632877

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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: 418.52

Molecular Weight (Monoisotopic): 418.2169

AlogP: 4.46

#Rotatable Bonds: 8

Polar Surface Area: 91.00

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.48

CX LogP: 3.71

CX LogD: 1.30

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -0.86

References

1. Gillis EP, Eastman KJ, Hill MD, Donnelly DJ, Meanwell NA..  (2015)  Applications of Fluorine in Medicinal Chemistry.,  58  (21): [PMID:26200936] [10.1021/acs.jmedchem.5b00258]

Source

Source(1):

• Scientific Literature