3-(2-chloro-N-(3-phenylpropyl)acetamido)-N-(2-chloropyridin-3-yl)-5-(trifluoromethyl)benzamide

ID: ALA4238535

Chembl Id: CHEMBL4238535

PubChem CID: 145986119

Max Phase: Preclinical

Molecular Formula: C23H18Cl2F3N3O2

Molecular Weight: 496.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCl)Nc1cc(C(=O)Nc2cccnc2Cl)cc(C(F)(F)F)c1CCc1ccccc1

Standard InChI:  InChI=1S/C23H18Cl2F3N3O2/c24-13-20(32)30-19-12-15(22(33)31-18-7-4-10-29-21(18)25)11-17(23(26,27)28)16(19)9-8-14-5-2-1-3-6-14/h1-7,10-12H,8-9,13H2,(H,30,32)(H,31,33)

Standard InChI Key:  UPPOSJMSZZQZTP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4238535

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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: 496.32

Molecular Weight (Monoisotopic): 495.0728

AlogP: 5.97

#Rotatable Bonds: 7

Polar Surface Area: 71.09

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.99

CX Basic pKa: 0.62

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -1.37

References

1. Lee HY, Suciu RM, Horning BD, Vinogradova EV, Ulanovskaya OA, Cravatt BF..  (2018)  Covalent inhibitors of nicotinamide N-methyltransferase (NNMT) provide evidence for target engagement challenges in situ.,  28  (16): [PMID:29731364] [10.1016/j.bmcl.2018.04.017]

Source

Source(1):

• Scientific Literature