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

ID: ALA5189168

Chembl Id: CHEMBL5189168

PubChem CID: 168291170

Max Phase: Preclinical

Molecular Formula: C21H26N4O3S

Molecular Weight: 414.53

Names and Identifiers

Canonical SMILES:  COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)nc3c2ccn3C)CC1

Standard InChI:  InChI=1S/C21H26N4O3S/c1-25-8-7-16-17(11-18(24-20(16)25)19-12-22-13-29-19)21(26)23-14-3-5-15(6-4-14)28-10-9-27-2/h7-8,11-15H,3-6,9-10H2,1-2H3,(H,23,26)/t14-,15-

Standard InChI Key:  AKPFMOGBPQGPGP-SHTZXODSSA-N

Alternative Forms

1. Parent:

   

   ALA5189168

   ---

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: 414.53

Molecular Weight (Monoisotopic): 414.1726

AlogP: 3.40

#Rotatable Bonds: 7

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: 2.22

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.60

Np Likeness Score: -1.21

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