N-((1r,4r)-4-(2-Methoxyethoxy)cyclohexyl)-2-(thiazol-5-yl)-1H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

ID: ALA5209327

Chembl Id: CHEMBL5209327

PubChem CID: 168296139

Max Phase: Preclinical

Molecular Formula: C19H23N5O3S

Molecular Weight: 401.49

Names and Identifiers

Canonical SMILES:  COCCO[C@H]1CC[C@H](NC(=O)c2nc(-c3cncs3)nc3[nH]ccc23)CC1

Standard InChI:  InChI=1S/C19H23N5O3S/c1-26-8-9-27-13-4-2-12(3-5-13)22-19(25)16-14-6-7-21-17(14)24-18(23-16)15-10-20-11-28-15/h6-7,10-13H,2-5,8-9H2,1H3,(H,22,25)(H,21,23,24)/t12-,13-

Standard InChI Key:  SACZJKLECHVYGF-JOCQHMNTSA-N

Alternative Forms

1. Parent:

   

   ALA5209327

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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: 401.49

Molecular Weight (Monoisotopic): 401.1522

AlogP: 2.79

#Rotatable Bonds: 7

Polar Surface Area: 102.02

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.21

CX Basic pKa: 2.07

CX LogP: 1.53

CX LogD: 1.53

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.59

Np Likeness Score: -0.98

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