rac-N-(4-(2-(3-(4-methoxyphenyl)pyrrolidin-1-yl)-2-oxoethyl)phenyl)acetamide

ID: ALA4217867

Chembl Id: CHEMBL4217867

PubChem CID: 122243074

Max Phase: Preclinical

Molecular Formula: C21H24N2O3

Molecular Weight: 352.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C2CCN(C(=O)Cc3ccc(NC(C)=O)cc3)C2)cc1

Standard InChI:  InChI=1S/C21H24N2O3/c1-15(24)22-19-7-3-16(4-8-19)13-21(25)23-12-11-18(14-23)17-5-9-20(26-2)10-6-17/h3-10,18H,11-14H2,1-2H3,(H,22,24)

Standard InChI Key:  PLKCGWJGDQCENY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4217867

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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: 352.43

Molecular Weight (Monoisotopic): 352.1787

AlogP: 3.21

#Rotatable Bonds: 5

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.24

CX LogD: 2.24

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.90

Np Likeness Score: -1.25

References

1. Kwon J, Mistry T, Ren J, Johnson ME, Mehboob S..  (2018)  A novel series of enoyl reductase inhibitors targeting the ESKAPE pathogens, Staphylococcus aureus and Acinetobacter baumannii.,  26  (1): [PMID:29162308] [10.1016/j.bmc.2017.11.018]

Source

Source(1):

• Scientific Literature