1-(2-(benzyloxy)-5-chlorobenzyl)-N-(4-((ethylamino)methyl)phenyl)-5-methyl-1H-pyrazole-3-carboxamide

ID: ALA1186853

Chembl Id: CHEMBL1186853

Max Phase: Preclinical

Molecular Formula: C28H29ClN4O2

Molecular Weight: 489.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNCc1ccc(NC(=O)c2cc(C)n(Cc3cc(Cl)ccc3OCc3ccccc3)n2)cc1

Standard InChI:  InChI=1S/C28H29ClN4O2/c1-3-30-17-21-9-12-25(13-10-21)31-28(34)26-15-20(2)33(32-26)18-23-16-24(29)11-14-27(23)35-19-22-7-5-4-6-8-22/h4-16,30H,3,17-19H2,1-2H3,(H,31,34)

Standard InChI Key:  PEMSPDCFSXJZNL-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA1186853

   1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-N-[4-(ethylaminomethyl)phenyl]-5-methylpyrazole-3-carboxamide;hydrochloride

2. Parent:

   

   ALA1186853

   ---

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: 489.02

Molecular Weight (Monoisotopic): 488.1979

AlogP: 5.83

#Rotatable Bonds: 10

Polar Surface Area: 68.18

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.38

CX LogP: 5.89

CX LogD: 3.93

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -1.81

References

1. Das B, Baidya ATK, Mathew AT, Yadav AK, Kumar R..  (2022)  Structural modification aimed for improving solubility of lead compounds in early phase drug discovery.,  56  [PMID:35033884] [10.1016/j.bmc.2022.116614]

Source

Source(1):

• Scientific Literature