ID: ALA4797998

Max Phase: Preclinical

Molecular Formula: C15H22N2O6S

Molecular Weight: 262.31

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2cc(C(=O)NCCN(C)C)oc2c1.CS(=O)(=O)O

Standard InChI:  InChI=1S/C14H18N2O3.CH4O3S/c1-16(2)7-6-15-14(17)13-8-10-4-5-11(18-3)9-12(10)19-13;1-5(2,3)4/h4-5,8-9H,6-7H2,1-3H3,(H,15,17);1H3,(H,2,3,4)

Standard InChI Key:  QYDNZUNQDSSNPX-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: 262.31

Molecular Weight (Monoisotopic): 262.1317

AlogP: 1.73

#Rotatable Bonds: 5

Polar Surface Area: 54.71

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.51

CX LogP: 0.99

CX LogD: -0.15

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: -1.12

References

1. Xue ST,Zhang L,Xie ZS,Jin J,Guo HF,Yi H,Liu ZY,Li ZR.  (2020)  Substituted benzothiophene and benzofuran derivatives as a novel class of bone morphogenetic Protein-2 upregulators: Synthesis, anti-osteoporosis efficacies in ovariectomized rats and a zebrafish model, and ADME properties.,  200  [PMID:32480301] [10.1016/j.ejmech.2020.112465]

Source

Source(1):

• Scientific Literature