ID: ALA3613703

Max Phase: Preclinical

Molecular Formula: C25H25FN2O4S

Molecular Weight: 468.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)NCCc4cccc(F)c4)cc3C2)c1

Standard InChI:  InChI=1S/C25H25FN2O4S/c1-32-23-7-3-5-19(13-23)14-25(29)28-16-20-8-9-24(15-21(20)17-28)33(30,31)27-11-10-18-4-2-6-22(26)12-18/h2-9,12-13,15,27H,10-11,14,16-17H2,1H3

Standard InChI Key:  XEIUUMULWZILRT-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: 468.55

Molecular Weight (Monoisotopic): 468.1519

AlogP: 3.44

#Rotatable Bonds: 8

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.11

CX Basic pKa:

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.55

Np Likeness Score: -1.61

References

1. Huard K, Londregan AT, Tesz G, Bahnck KB, Magee TV, Hepworth D, Polivkova J, Coffey SB, Pabst BA, Gosset JR, Nigam A, Kou K, Sun H, Lee K, Herr M, Boehm M, Carpino PA, Goodwin B, Perreault C, Li Q, Jorgensen CC, Tkalcevic GT, Subashi TA, Ahn K..  (2015)  Discovery of Selective Small Molecule Inhibitors of Monoacylglycerol Acyltransferase 3.,  58  (18): [PMID:26258602] [10.1021/acs.jmedchem.5b01008]

Source

Source(1):

• Scientific Literature