ID: ALA4460335

Max Phase: Preclinical

Molecular Formula: C18H15F3N4O2

Molecular Weight: 376.34

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Cn1c(=O)[nH]c2ncc(-c3cccc(C(F)(F)F)c3)cc21)NC1CC1

Standard InChI:  InChI=1S/C18H15F3N4O2/c19-18(20,21)12-3-1-2-10(6-12)11-7-14-16(22-8-11)24-17(27)25(14)9-15(26)23-13-4-5-13/h1-3,6-8,13H,4-5,9H2,(H,23,26)(H,22,24,27)

Standard InChI Key:  HNKBEWDWWSYVSP-UHFFFAOYSA-N

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

Properties

Molecular Weight: 376.34

Molecular Weight (Monoisotopic): 376.1147

AlogP: 2.69

#Rotatable Bonds: 4

Polar Surface Area: 79.78

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.69

CX Basic pKa: 2.71

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -1.73

References

1. Chrovian CC, Soyode-Johnson A, Wall JL, Rech JC, Schoellerman J, Lord B, Coe KJ, Carruthers NI, Nguyen L, Jiang X, Koudriakova T, Balana B, Letavic MA..  (2019)  1H-Pyrrolo[3,2-b]pyridine GluN2B-Selective Negative Allosteric Modulators.,  10  (3): [PMID:30891123] [10.1021/acsmedchemlett.8b00542]

2. Chrovian CC,Soyode-Johnson A,Stenne B,Pippel DJ,Schoellerman J,Lord B,Needham AS,Xia C,Coe KJ,Sepassi K,Schoetens F,Scott B,Nguyen L,Jiang X,Koudriakova T,Balana B,Letavic MA.  (2020)  Design, Synthesis, and Preclinical Evaluation of 3-Methyl-6-(5-thiophenyl)-1,3-dihydro-imidazo[4,5-b]pyridin-2-ones as Selective GluN2B Negative Allosteric Modulators for the Treatment of Mood Disorders.,  63  (17): [PMID:32787105] [10.1021/acs.jmedchem.9b02113]

Source

Source(1):

• Scientific Literature