2-Methyl-4-{[(2,3,6-trichlorophenyl)methyl]amino}-8-quinolinecarboxamide

ID: ALA3604735

Chembl Id: CHEMBL3604735

PubChem CID: 122185976

Max Phase: Preclinical

Molecular Formula: C18H14Cl3N3O

Molecular Weight: 394.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NCc2c(Cl)ccc(Cl)c2Cl)c2cccc(C(N)=O)c2n1

Standard InChI:  InChI=1S/C18H14Cl3N3O/c1-9-7-15(10-3-2-4-11(18(22)25)17(10)24-9)23-8-12-13(19)5-6-14(20)16(12)21/h2-7H,8H2,1H3,(H2,22,25)(H,23,24)

Standard InChI Key:  CDSXVXMUMRBIGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3604735

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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: 394.69

Molecular Weight (Monoisotopic): 393.0202

AlogP: 5.21

#Rotatable Bonds: 4

Polar Surface Area: 68.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.40

CX LogP: 4.12

CX LogD: 3.83

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -1.30

References

1. Becherer JD, Boros EE, Carpenter TY, Cowan DJ, Deaton DN, Haffner CD, Jeune MR, Kaldor IW, Poole JC, Preugschat F, Rheault TR, Schulte CA, Shearer BG, Shearer TW, Shewchuk LM, Smalley TL, Stewart EL, Stuart JD, Ulrich JC..  (2015)  Discovery of 4-Amino-8-quinoline Carboxamides as Novel, Submicromolar Inhibitors of NAD-Hydrolyzing Enzyme CD38.,  58  (17): [PMID:26267483] [10.1021/acs.jmedchem.5b00992]

Source

Source(1):

• Scientific Literature