N-(4-carbamimidoylphenyl)-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide formate

ID: ALA4585609

Chembl Id: CHEMBL4585609

PubChem CID: 155566796

Max Phase: Preclinical

Molecular Formula: C15H16N4O4

Molecular Weight: 270.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cccc(C(=O)Nc2ccc(C(=N)N)cc2)c1=O.O=CO

Standard InChI:  InChI=1S/C14H14N4O2.CH2O2/c1-18-8-2-3-11(14(18)20)13(19)17-10-6-4-9(5-7-10)12(15)16;2-1-3/h2-8H,1H3,(H3,15,16)(H,17,19);1H,(H,2,3)

Standard InChI Key:  LKDIEABRIQTAHB-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: 270.29

Molecular Weight (Monoisotopic): 270.1117

AlogP: 0.92

#Rotatable Bonds: 3

Polar Surface Area: 100.97

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.12

CX Basic pKa: 11.48

CX LogP: 0.04

CX LogD: -2.22

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.57

Np Likeness Score: -1.32

References

1. White GV, Edgar EV, Holmes DS, Lewell XQ, Liddle J, Polyakova O, Smith KJ, Thorpe JH, Walker AL, Wang Y, Young RJ, Hovnanian A..  (2019)  Kallikrein 5 inhibitors identified through structure based drug design in search for a treatment for Netherton Syndrome.,  29  (6): [PMID:30691925] [10.1016/j.bmcl.2019.01.020]

Source

Source(1):

• Scientific Literature