ID: ALA4547576

Max Phase: Preclinical

Molecular Formula: C18H16F3N3O

Molecular Weight: 347.34

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)C(=O)Cn1ccc2ncc(-c3ccc(F)c(C(F)F)c3)cc21

Standard InChI:  InChI=1S/C18H16F3N3O/c1-23(2)17(25)10-24-6-5-15-16(24)8-12(9-22-15)11-3-4-14(19)13(7-11)18(20)21/h3-9,18H,10H2,1-2H3

Standard InChI Key:  DNBUFJYOCPLTQY-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: 347.34

Molecular Weight (Monoisotopic): 347.1245

AlogP: 3.87

#Rotatable Bonds: 4

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.34

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -1.87

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]

Source

Source(1):

• Scientific Literature