ID: ALA5207988

Max Phase: Preclinical

Molecular Formula: C24H18ClF3N6O

Molecular Weight: 498.90

Representations

Canonical SMILES:  Cc1nc2ccc(-n3cc4cnc(NCC(F)(F)F)nc4c(-c4ccc(Cl)cc4)c3=O)cc2n1C

Standard InChI:  InChI=1S/C24H18ClF3N6O/c1-13-31-18-8-7-17(9-19(18)33(13)2)34-11-15-10-29-23(30-12-24(26,27)28)32-21(15)20(22(34)35)14-3-5-16(25)6-4-14/h3-11H,12H2,1-2H3,(H,30,32)

Standard InChI Key:  FXJVNDJFCCCBEO-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: 498.90

Molecular Weight (Monoisotopic): 498.1183

AlogP: 5.27

#Rotatable Bonds: 4

Polar Surface Area: 77.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.14

CX LogP: 3.48

CX LogD: 2.66

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.42

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