3-{[(3S)-4-(6,6-dimethyl-4-oxo-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl}-N,N,1-trimethyl-1H-indole-5-carboxamide

ID: ALA4869265

Chembl Id: CHEMBL4869265

PubChem CID: 25134159

Max Phase: Preclinical

Molecular Formula: C25H31N5O3S

Molecular Weight: 481.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)c1ccc2c(c1)c(C[C@H]1COCCN1c1nc3c(s1)C(=O)NC(C)(C)C3)cn2C

Standard InChI:  InChI=1S/C25H31N5O3S/c1-25(2)12-19-21(22(31)27-25)34-24(26-19)30-8-9-33-14-17(30)10-16-13-29(5)20-7-6-15(11-18(16)20)23(32)28(3)4/h6-7,11,13,17H,8-10,12,14H2,1-5H3,(H,27,31)/t17-/m0/s1

Standard InChI Key:  JVSGBNZVDWHFDO-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA4869265

   3-[[(3S)-4-(6,6-dimethyl-4-oxo-5,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)morpholin-3-yl]methyl]-N,N,1-trimethylindole-5-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 481.62

Molecular Weight (Monoisotopic): 481.2148

AlogP: 2.85

#Rotatable Bonds: 4

Polar Surface Area: 79.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.51

CX Basic pKa: 1.05

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.62

Np Likeness Score: -0.97

References

1.  (2020)  Methods for treating centronuclear myopathy, 

Source

Source(1):

• Patent Bioactivity Data