ID: ALA5208553

Max Phase: Preclinical

Molecular Formula: C22H16ClF3N4O2

Molecular Weight: 460.84

Representations

Canonical SMILES:  COc1ccc(-n2cc3cnc(NCC(F)(F)F)nc3c(-c3ccc(Cl)cc3)c2=O)cc1

Standard InChI:  InChI=1S/C22H16ClF3N4O2/c1-32-17-8-6-16(7-9-17)30-11-14-10-27-21(28-12-22(24,25)26)29-19(14)18(20(30)31)13-2-4-15(23)5-3-13/h2-11H,12H2,1H3,(H,28,29)

Standard InChI Key:  SJSKGSMMZWBCLB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 460.84

Molecular Weight (Monoisotopic): 460.0914

AlogP: 5.08

#Rotatable Bonds: 5

Polar Surface Area: 69.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.14

CX LogP: 3.69

CX LogD: 2.88

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -1.18

References

1. Li M, Konteatis Z, Nagaraja N, Chen Y, Zhou S, Ma G, Gross S, Marjon K, Hyer ML, Mandley E, Lein M, Padyana AK, Jin L, Tong S, Peters R, Murtie J, Travins J, Medeiros M, Liu P, Frank V, Judd ET, Biller SA, Marks KM, Sui Z, Reznik SK..  (2022)  Leveraging Structure-Based Drug Design to Identify Next-Generation MAT2A Inhibitors, Including Brain-Penetrant and Peripherally Efficacious Leads.,  65  (6.0): [PMID:35293760] [10.1021/acs.jmedchem.1c01595]

Source

Source(1):

• Scientific Literature