ID: ALA4442570

Max Phase: Preclinical

Molecular Formula: C21H23FN4O3S

Molecular Weight: 430.51

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(Oc2ccc(CCCC(=O)N(C)C)cc2F)c2c(N)c(C(N)=O)sc2n1

Standard InChI:  InChI=1S/C21H23FN4O3S/c1-11-9-15(17-18(23)19(20(24)28)30-21(17)25-11)29-14-8-7-12(10-13(14)22)5-4-6-16(27)26(2)3/h7-10H,4-6,23H2,1-3H3,(H2,24,28)

Standard InChI Key:  VNYBWEASGXHCCA-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: 430.51

Molecular Weight (Monoisotopic): 430.1475

AlogP: 3.63

#Rotatable Bonds: 7

Polar Surface Area: 111.54

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.47

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.59

Np Likeness Score: -1.60

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]

2. Saito K, Shinozuka T, Nakao A, Kunikata T, Nakai D, Nagai Y, Naito S..  (2021)  Discovery of 3-amino-4-{(3S)-3-[(2-ethoxyethoxy)methyl]piperidin-1-yl}thieno[2,3-b]pyridine-2-carboxamide (DS96432529): A potent and orally active bone anabolic agent.,  54  [PMID:34742889] [10.1016/j.bmcl.2021.128440]

Source

Source(1):

• Scientific Literature