ID: ALA3613705

Max Phase: Preclinical

Molecular Formula: C20H21N5O4S

Molecular Weight: 427.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C)n4)cc3C2)c1

Standard InChI:  InChI=1S/C20H21N5O4S/c1-24-21-11-19(22-24)23-30(27,28)18-7-6-15-12-25(13-16(15)10-18)20(26)9-14-4-3-5-17(8-14)29-2/h3-8,10-11H,9,12-13H2,1-2H3,(H,22,23)

Standard InChI Key:  VHUSJVLSWADZEZ-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: 427.49

Molecular Weight (Monoisotopic): 427.1314

AlogP: 1.71

#Rotatable Bonds: 6

Polar Surface Area: 106.42

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.70

CX Basic pKa:

CX LogP: 1.40

CX LogD: 0.52

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -1.69

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