3-Cyano-N-((1r,4r)-4-(2-methoxyethoxy)cyclohexyl)-6-(thiazol-5-yl)-1H-indole-4-carboxamide

ID: ALA5196986

Chembl Id: CHEMBL5196986

PubChem CID: 168285201

Max Phase: Preclinical

Molecular Formula: C22H24N4O3S

Molecular Weight: 424.53

Names and Identifiers

Canonical SMILES:  COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)cc3[nH]cc(C#N)c23)CC1

Standard InChI:  InChI=1S/C22H24N4O3S/c1-28-6-7-29-17-4-2-16(3-5-17)26-22(27)18-8-14(20-12-24-13-30-20)9-19-21(18)15(10-23)11-25-19/h8-9,11-13,16-17,25H,2-7H2,1H3,(H,26,27)/t16-,17-

Standard InChI Key:  QGGGRVZEOJMGMP-QAQDUYKDSA-N

Alternative Forms

1. Parent:

   

   ALA5196986

   ---

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: 424.53

Molecular Weight (Monoisotopic): 424.1569

AlogP: 3.87

#Rotatable Bonds: 7

Polar Surface Area: 100.03

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.40

CX Basic pKa: 2.78

CX LogP: 2.31

CX LogD: 2.31

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -0.95

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