ID: ALA2348351

Max Phase: Preclinical

Molecular Formula: C21H24N6O2S

Molecular Weight: 424.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)c1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1

Standard InChI:  InChI=1S/C21H24N6O2S/c1-24-20(29)13-3-5-14(6-4-13)26-9-2-10-27(12-11-26)15-7-8-25-21-16(15)17(22)18(30-21)19(23)28/h3-8H,2,9-12,22H2,1H3,(H2,23,28)(H,24,29)

Standard InChI Key:  UKVIZZGJDGTFIV-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: 424.53

Molecular Weight (Monoisotopic): 424.1681

AlogP: 2.05

#Rotatable Bonds: 4

Polar Surface Area: 117.58

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.73

CX LogP: 1.78

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.66

References

1. Saito K, Nakao A, Shinozuka T, Shimada K, Matsui S, Oizumi K, Yano K, Ohata K, Nakai D, Nagai Y, Naito S..  (2013)  Discovery and structure-activity relationship of thienopyridine derivatives as bone anabolic agents.,  21  (7): [PMID:23453217] [10.1016/j.bmc.2013.01.071]

2.  (2020)  3-amino-4-(4-(4 (dimethylcarbamoyl) phenyl)-1,4-diazepan-1-yl) thieno [2,3-b] pyridine-2-carboxamide for use in cancer therapy and formulations comprising the same, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data