ID: ALA1824658

Max Phase: Preclinical

Molecular Formula: C17H16N2S

Molecular Weight: 280.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1cc(-c2nc(-c3ccc(C)cc3)cs2)ccn1

Standard InChI:  InChI=1S/C17H16N2S/c1-3-15-10-14(8-9-18-15)17-19-16(11-20-17)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3

Standard InChI Key:  WAUMGXOXXFKMTR-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: 280.40

Molecular Weight (Monoisotopic): 280.1034

AlogP: 4.74

#Rotatable Bonds: 3

Polar Surface Area: 25.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.91

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.69

Np Likeness Score: -1.77

References

1. Kamisuki S, Shirakawa T, Kugimiya A, Abu-Elheiga L, Choo HY, Yamada K, Shimogawa H, Wakil SJ, Uesugi M..  (2011)  Synthesis and evaluation of diarylthiazole derivatives that inhibit activation of sterol regulatory element-binding proteins.,  54  (13): [PMID:21561152] [10.1021/jm200304y]

2. Kawagoe F, Mendoza A, Hayata Y, Asano L, Kotake K, Mototani S, Kawamura S, Kurosaki S, Akagi Y, Takemoto Y, Nagasawa K, Nakagawa H, Uesugi M, Kittaka A..  (2021)  Discovery of a Vitamin D Receptor-Silent Vitamin D Derivative That Impairs Sterol Regulatory Element-Binding Protein In Vivo.,  64  (9.0): [PMID:33899473] [10.1021/acs.jmedchem.0c02179]

Source

Source(1):

• Scientific Literature