ID: ALA4539619

Max Phase: Preclinical

Molecular Formula: C20H16FN3

Molecular Weight: 317.37

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(-c2cnc3ccn(Cc4ccccn4)c3c2)ccc1F

Standard InChI:  InChI=1S/C20H16FN3/c1-14-10-15(5-6-18(14)21)16-11-20-19(23-12-16)7-9-24(20)13-17-4-2-3-8-22-17/h2-12H,13H2,1H3

Standard InChI Key:  QMNIVESMZXTVLD-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: 317.37

Molecular Weight (Monoisotopic): 317.1328

AlogP: 4.59

#Rotatable Bonds: 3

Polar Surface Area: 30.71

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.03

CX LogP: 4.36

CX LogD: 4.35

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: -1.98

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