ID: ALA4530951

Max Phase: Preclinical

Molecular Formula: C13H15N3O3S

Molecular Weight: 293.35

Molecule Type: Unknown

Representations

Canonical SMILES:  NC(=O)c1sc2nccc(OC3CCOCC3)c2c1N

Standard InChI:  InChI=1S/C13H15N3O3S/c14-10-9-8(19-7-2-5-18-6-3-7)1-4-16-13(9)20-11(10)12(15)17/h1,4,7H,2-3,5-6,14H2,(H2,15,17)

Standard InChI Key:  DLCFSFPXCJIUJD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 293.35

Molecular Weight (Monoisotopic): 293.0834

AlogP: 1.54

#Rotatable Bonds: 3

Polar Surface Area: 100.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.35

CX LogP: 0.61

CX LogD: 0.61

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.89

Np Likeness Score: -0.89

References

1. Saito K, Shinozuka T, Nakao A, Kiho T, Kunikata T, Shiiki T, Nagai Y, Naito S..  (2019)  Synthesis and structure-activity relationship of 4-alkoxy-thieno[2,3-b]pyridine derivatives as potent alkaline phosphatase enhancers for osteoporosis treatment.,  29  (14): [PMID:31101474] [10.1016/j.bmcl.2019.05.014]

Source

Source(1):

• Scientific Literature