ID: ALA3581716

Max Phase: Preclinical

Molecular Formula: C24H23F2N3O3S

Molecular Weight: 471.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1cc(S(=O)(=O)Nc2ccc(F)cc2F)cc2c1N(CCc1ccccc1)CC2

Standard InChI:  InChI=1S/C24H23F2N3O3S/c1-16(30)27-23-15-20(33(31,32)28-22-8-7-19(25)14-21(22)26)13-18-10-12-29(24(18)23)11-9-17-5-3-2-4-6-17/h2-8,13-15,28H,9-12H2,1H3,(H,27,30)

Standard InChI Key:  XVSKYVJHKGLQMZ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 471.53

Molecular Weight (Monoisotopic): 471.1428

AlogP: 4.33

#Rotatable Bonds: 7

Polar Surface Area: 78.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.86

CX Basic pKa: 1.02

CX LogP: 4.15

CX LogD: 4.13

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -1.75

References

1. Sato K, Takahagi H, Yoshikawa T, Morimoto S, Takai T, Hidaka K, Kamaura M, Kubo O, Adachi R, Ishii T, Maki T, Mochida T, Takekawa S, Nakakariya M, Amano N, Kitazaki T..  (2015)  Discovery of a Novel Series of N-Phenylindoline-5-sulfonamide Derivatives as Potent, Selective, and Orally Bioavailable Acyl CoA:Monoacylglycerol Acyltransferase-2 Inhibitors.,  58  (9): [PMID:25897973] [10.1021/acs.jmedchem.5b00178]

Source

Source(1):

• Scientific Literature