ID: ALA4590530

Max Phase: Preclinical

Molecular Formula: C18H15FN4O

Molecular Weight: 322.34

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nnc(Cn2ccc3ncc(-c4ccc(F)c(C)c4)cc32)o1

Standard InChI:  InChI=1S/C18H15FN4O/c1-11-7-13(3-4-15(11)19)14-8-17-16(20-9-14)5-6-23(17)10-18-22-21-12(2)24-18/h3-9H,10H2,1-2H3

Standard InChI Key:  RPFRKCVXNUCBIT-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: 322.34

Molecular Weight (Monoisotopic): 322.1230

AlogP: 3.89

#Rotatable Bonds: 3

Polar Surface Area: 56.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.26

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: -2.03

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