ID: ALA4441738

Max Phase: Preclinical

Molecular Formula: C16H15N3O3S

Molecular Weight: 329.38

Molecule Type: Unknown

Representations

Canonical SMILES:  NC(=O)c1sc2nccc(Oc3ccc(CCO)cc3)c2c1N

Standard InChI:  InChI=1S/C16H15N3O3S/c17-13-12-11(5-7-19-16(12)23-14(13)15(18)21)22-10-3-1-9(2-4-10)6-8-20/h1-5,7,20H,6,8,17H2,(H2,18,21)

Standard InChI Key:  TUSRAUHENMRLIO-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: 329.38

Molecular Weight (Monoisotopic): 329.0834

AlogP: 2.30

#Rotatable Bonds: 5

Polar Surface Area: 111.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.84

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -0.84

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