N-((1S,3S)-3-(2-Methoxyethoxy)cyclopentyl)-6-(thiazol-5-yl)-1H-indole-4-carboxamide

ID: ALA5191444

Chembl Id: CHEMBL5191444

PubChem CID: 156320083

Max Phase: Preclinical

Molecular Formula: C20H23N3O3S

Molecular Weight: 385.49

Names and Identifiers

Canonical SMILES:  COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)cc3[nH]ccc23)C1

Standard InChI:  InChI=1S/C20H23N3O3S/c1-25-6-7-26-15-3-2-14(10-15)23-20(24)17-8-13(19-11-21-12-27-19)9-18-16(17)4-5-22-18/h4-5,8-9,11-12,14-15,22H,2-3,6-7,10H2,1H3,(H,23,24)/t14-,15-/m0/s1

Standard InChI Key:  SIMGKDNWNDGNPP-GJZGRUSLSA-N

Alternative Forms

1. Parent:

   

   ALA5191444

   ---

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: 385.49

Molecular Weight (Monoisotopic): 385.1460

AlogP: 3.61

#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: 1.94

CX LogD: 1.94

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -0.62

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