N-(4-carbamimidoylphenyl)-1-methyl-1H-benzo[d]imidazole-2-carboxamide

ID: ALA4453014

Chembl Id: CHEMBL4453014

PubChem CID: 155523037

Max Phase: Preclinical

Molecular Formula: C16H15N5O

Molecular Weight: 293.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(C(=O)Nc2ccc(C(=N)N)cc2)nc2ccccc21

Standard InChI:  InChI=1S/C16H15N5O/c1-21-13-5-3-2-4-12(13)20-15(21)16(22)19-11-8-6-10(7-9-11)14(17)18/h2-9H,1H3,(H3,17,18)(H,19,22)

Standard InChI Key:  ZLCADWNTNSCYRR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4453014

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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: 293.33

Molecular Weight (Monoisotopic): 293.1277

AlogP: 2.11

#Rotatable Bonds: 3

Polar Surface Area: 96.79

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 11.48

CX LogP: 1.87

CX LogD: -0.53

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: -1.24

References

1. Walker AL, Bingham RP, Edgar EV, Ferrie A, Holmes DS, Liddle J, Polyakova O, Rella M, Smith KJ, Thorpe JH, Wang Y, White GV, Young RJ, Hovnanian A..  (2019)  Structure guided drug design to develop kallikrein 5 inhibitors to treat Netherton syndrome.,  29  (12): [PMID:31005442] [10.1016/j.bmcl.2019.04.022]

2. 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