ID: ALA3104409

Max Phase: Preclinical

Molecular Formula: C16H14N4O3S

Molecular Weight: 342.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(-n2ccc(O)cc2=O)sc1C(=O)NCc1cccnc1

Standard InChI:  InChI=1S/C16H14N4O3S/c1-10-14(15(23)18-9-11-3-2-5-17-8-11)24-16(19-10)20-6-4-12(21)7-13(20)22/h2-8,21H,9H2,1H3,(H,18,23)

Standard InChI Key:  PXIYFNUGCVDQHJ-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: 342.38

Molecular Weight (Monoisotopic): 342.0787

AlogP: 1.63

#Rotatable Bonds: 4

Polar Surface Area: 97.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.61

CX Basic pKa: 4.82

CX LogP: 0.69

CX LogD: 0.48

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -1.76

References

1. Sun S, Zhang Z, Raina V, Pokrovskaia N, Hou D, Namdari R, Khakh K, Ratkay LG, McLaren DG, Mork M, Fu J, Ferreira S, Hubbard B, Winther MD, Dales N..  (2014)  Discovery of thiazolylpyridinone SCD1 inhibitors with preferential liver distribution and reduced mechanism-based adverse effects.,  24  (2): [PMID:24370012] [10.1016/j.bmcl.2013.12.035]

Source

Source(1):

• Scientific Literature