N-(4-carbamimidoyl-2-methylphenyl)-2-hydroxybenzamide formate

ID: ALA4537596

Chembl Id: CHEMBL4537596

PubChem CID: 155548359

Max Phase: Preclinical

Molecular Formula: C16H17N3O4

Molecular Weight: 269.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=N)N)ccc1NC(=O)c1ccccc1O.O=CO

Standard InChI:  InChI=1S/C15H15N3O2.CH2O2/c1-9-8-10(14(16)17)6-7-12(9)18-15(20)11-4-2-3-5-13(11)19;2-1-3/h2-8,19H,1H3,(H3,16,17)(H,18,20);1H,(H,2,3)

Standard InChI Key:  IQEMBYGIMDOWKH-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: 269.30

Molecular Weight (Monoisotopic): 269.1164

AlogP: 2.24

#Rotatable Bonds: 3

Polar Surface Area: 99.20

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.93

CX Basic pKa: 11.61

CX LogP: 1.94

CX LogD: 1.32

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.51

Np Likeness Score: -1.13

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