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

ID: ALA4238968

Chembl Id: CHEMBL4238968

PubChem CID: 145984201

Max Phase: Preclinical

Molecular Formula: C20H20Cl2F3N3O2

Molecular Weight: 462.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCc1c(NC(=O)CCl)cc(C(=O)Nc2cccnc2Cl)cc1C(F)(F)F

Standard InChI:  InChI=1S/C20H20Cl2F3N3O2/c1-11(2)5-6-13-14(20(23,24)25)8-12(9-16(13)27-17(29)10-21)19(30)28-15-4-3-7-26-18(15)22/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,27,29)(H,28,30)

Standard InChI Key:  HMHXSDZATHMDSN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4238968

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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: 462.30

Molecular Weight (Monoisotopic): 461.0885

AlogP: 5.77

#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: 13.00

CX Basic pKa: 0.62

CX LogP: 5.46

CX LogD: 5.46

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -1.45

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