(S)-N-(1-(3-(4-(4-Ethoxy-2-methylphenyl)-2-methylpiperazin-1-yl)-1,2,4-oxadiazol-5-yl)cyclobutyl)acetamide

ID: ALA3110076

Chembl Id: CHEMBL3110076

PubChem CID: 72737641

Max Phase: Preclinical

Molecular Formula: C22H31N5O3

Molecular Weight: 413.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(N2CCN(c3noc(C4(NC(C)=O)CCC4)n3)[C@@H](C)C2)c(C)c1

Standard InChI:  InChI=1S/C22H31N5O3/c1-5-29-18-7-8-19(15(2)13-18)26-11-12-27(16(3)14-26)21-23-20(30-25-21)22(9-6-10-22)24-17(4)28/h7-8,13,16H,5-6,9-12,14H2,1-4H3,(H,24,28)/t16-/m0/s1

Standard InChI Key:  ZRAMOXHZLIIJGI-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA3110076

   N-[1-[3-[(2S)-4-(4-ethoxy-2-methylphenyl)-2-methylpiperazin-1-yl]-1,2,4-oxadiazol-5-yl]cyclobutyl]acetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 413.52

Molecular Weight (Monoisotopic): 413.2427

AlogP: 3.01

#Rotatable Bonds: 6

Polar Surface Area: 83.73

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.92

CX Basic pKa: 3.91

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.78

Np Likeness Score: -1.38

References

1. Bourbeau MP, Siegmund A, Allen JG, Shu H, Fotsch C, Bartberger MD, Kim KW, Komorowski R, Graham M, Busby J, Wang M, Meyer J, Xu Y, Salyers K, Fielden M, Véniant MM, Gu W..  (2013)  Piperazine oxadiazole inhibitors of acetyl-CoA carboxylase.,  56  (24): [PMID:24294923] [10.1021/jm401601s]

Source

Source(1):

• Scientific Literature