N-(4-carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-methoxybenzamide formate

ID: ALA4451358

Chembl Id: CHEMBL4451358

PubChem CID: 155521732

Max Phase: Preclinical

Molecular Formula: C16H16ClN3O5

Molecular Weight: 319.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(C(=O)Nc2ccc(C(=N)N)c(Cl)c2)c1O.O=CO

Standard InChI:  InChI=1S/C15H14ClN3O3.CH2O2/c1-22-12-4-2-3-10(13(12)20)15(21)19-8-5-6-9(14(17)18)11(16)7-8;2-1-3/h2-7,20H,1H3,(H3,17,18)(H,19,21);1H,(H,2,3)

Standard InChI Key:  COFQTFCMPLJXDQ-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: 319.75

Molecular Weight (Monoisotopic): 319.0724

AlogP: 2.59

#Rotatable Bonds: 4

Polar Surface Area: 108.43

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.47

CX Basic pKa: 10.28

CX LogP: 1.81

CX LogD: 0.86

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: -0.96

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