ID: ALA4563006

Max Phase: Preclinical

Molecular Formula: C14H11N3O2S

Molecular Weight: 285.33

Molecule Type: Unknown

Representations

Canonical SMILES:  NC(=O)c1sc2nccc(Oc3ccccc3)c2c1N

Standard InChI:  InChI=1S/C14H11N3O2S/c15-11-10-9(19-8-4-2-1-3-5-8)6-7-17-14(10)20-12(11)13(16)18/h1-7H,15H2,(H2,16,18)

Standard InChI Key:  NUUZPRIRYGGDHX-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: 285.33

Molecular Weight (Monoisotopic): 285.0572

AlogP: 2.77

#Rotatable Bonds: 3

Polar Surface Area: 91.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.84

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.29

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