N-(4-(2-Methoxyethoxy)bicyclo[2.2.1]heptan-1-yl)-6-(thiazol-5-yl)-1H-indole-4-carboxamide

ID: ALA5173927

Chembl Id: CHEMBL5173927

PubChem CID: 168275277

Max Phase: Preclinical

Molecular Formula: C22H25N3O3S

Molecular Weight: 411.53

Names and Identifiers

Canonical SMILES:  COCCOC12CCC(NC(=O)c3cc(-c4cncs4)cc4[nH]ccc34)(CC1)C2

Standard InChI:  InChI=1S/C22H25N3O3S/c1-27-8-9-28-22-5-3-21(13-22,4-6-22)25-20(26)17-10-15(19-12-23-14-29-19)11-18-16(17)2-7-24-18/h2,7,10-12,14,24H,3-6,8-9,13H2,1H3,(H,25,26)

Standard InChI Key:  YBMLOZKPMUPDMZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5173927

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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: 411.53

Molecular Weight (Monoisotopic): 411.1617

AlogP: 4.14

#Rotatable Bonds: 7

Polar Surface Area: 76.24

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.78

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -0.53

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