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

ID: ALA5192931

Chembl Id: CHEMBL5192931

PubChem CID: 156339750

Max Phase: Preclinical

Molecular Formula: C21H24FN3O3S

Molecular Weight: 417.51

Names and Identifiers

Canonical SMILES:  COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)c(F)c3[nH]ccc23)CC1

Standard InChI:  InChI=1S/C21H24FN3O3S/c1-27-8-9-28-14-4-2-13(3-5-14)25-21(26)16-10-17(18-11-23-12-29-18)19(22)20-15(16)6-7-24-20/h6-7,10-14,24H,2-5,8-9H2,1H3,(H,25,26)/t13-,14-

Standard InChI Key:  DAFDWROROCBUNJ-HDJSIYSDSA-N

Alternative Forms

1. Parent:

   

   ALA5192931

   ---

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: 417.51

Molecular Weight (Monoisotopic): 417.1522

AlogP: 4.13

#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: 13.17

CX Basic pKa: 2.46

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -0.89

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