1-Ethyl-N-((1r,4r)-4-(2-methoxyethoxy)cyclohexyl)-6-(thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-4-carboxamide

ID: ALA5205105

Chembl Id: CHEMBL5205105

PubChem CID: 168294523

Max Phase: Preclinical

Molecular Formula: C22H28N4O3S

Molecular Weight: 428.56

Names and Identifiers

Canonical SMILES:  CCn1ccc2c(C(=O)N[C@H]3CC[C@H](OCCOC)CC3)cc(-c3cncs3)nc21

Standard InChI:  InChI=1S/C22H28N4O3S/c1-3-26-9-8-17-18(12-19(25-21(17)26)20-13-23-14-30-20)22(27)24-15-4-6-16(7-5-15)29-11-10-28-2/h8-9,12-16H,3-7,10-11H2,1-2H3,(H,24,27)/t15-,16-

Standard InChI Key:  ILCHEDRZSULZJJ-WKILWMFISA-N

Alternative Forms

1. Parent:

   

   ALA5205105

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 428.56

Molecular Weight (Monoisotopic): 428.1882

AlogP: 3.88

#Rotatable Bonds: 8

Polar Surface Area: 78.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.21

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -1.34

References

1. Lagu B, Wu X, Kulkarni S, Paul R, Becherer JD, Olson L, Ravani S, Chatzianastasiou A, Papapetropoulos A, Andrzejewski S..  (2022)  Orally Bioavailable Enzymatic Inhibitor of CD38, MK-0159, Protects against Ischemia/Reperfusion Injury in the Murine Heart.,  65  (13.0): [PMID:35762533] [10.1021/acs.jmedchem.2c00688]

Source

Source(1):

• Scientific Literature