1-(4-(4-fluorophenyl)-2-methyl-1-(p-tolyl)-1H-pyrrol-3-yl)ethan-1-one

ID: ALA5266795

Chembl Id: CHEMBL5266795

Max Phase: Preclinical

Molecular Formula: C20H18FNO

Molecular Weight: 307.37

Names and Identifiers

Canonical SMILES:  CC(=O)c1c(-c2ccc(F)cc2)cn(-c2ccc(C)cc2)c1C

Standard InChI:  InChI=1S/C20H18FNO/c1-13-4-10-18(11-5-13)22-12-19(20(14(22)2)15(3)23)16-6-8-17(21)9-7-16/h4-12H,1-3H3

Standard InChI Key:  ZYEIAXGIGYEYCZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266795

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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: 307.37

Molecular Weight (Monoisotopic): 307.1372

AlogP: 5.10

#Rotatable Bonds: 3

Polar Surface Area: 22.00

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: -0.94

References

1. Kumar G, Kiran Tudu A..  (2023)  Tackling multidrug-resistant Staphylococcus aureus by natural products and their analogues acting as NorA efflux pump inhibitors.,  80  [PMID:36731248] [10.1016/j.bmc.2023.117187]

Source

Source(1):

• Scientific Literature