ID: ALA4593473

Max Phase: Preclinical

Molecular Formula: C17H15ClFN3O

Molecular Weight: 331.78

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C17H15ClFN3O/c1-21(2)17(23)10-22-6-5-15-16(22)8-12(9-20-15)11-3-4-14(19)13(18)7-11/h3-9H,10H2,1-2H3

Standard InChI Key:  OZQNCCZSWDCRSH-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: 331.78

Molecular Weight (Monoisotopic): 331.0888

AlogP: 3.58

#Rotatable Bonds: 3

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: 4.33

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -2.17

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