(4-bromo-2,5-dimethyl-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone

ID: ALA5282889

Chembl Id: CHEMBL5282889

Max Phase: Preclinical

Molecular Formula: C22H24BrNO

Molecular Weight: 398.34

Names and Identifiers

Canonical SMILES:  CCCCCn1c(C)c(Br)c(C(=O)c2cccc3ccccc23)c1C

Standard InChI:  InChI=1S/C22H24BrNO/c1-4-5-8-14-24-15(2)20(21(23)16(24)3)22(25)19-13-9-11-17-10-6-7-12-18(17)19/h6-7,9-13H,4-5,8,14H2,1-3H3

Standard InChI Key:  OJCIPDIKAMTTAD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5282889

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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: 398.34

Molecular Weight (Monoisotopic): 397.1041

AlogP: 6.44

#Rotatable Bonds: 6

Polar Surface Area: 22.00

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.66

CX LogD: 6.66

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.35

Np Likeness Score: -0.65

References

1. Ahmad S, Alam O, Naim MJ, Shaquiquzzaman M, Alam MM, Iqbal M..  (2018)  Pyrrole: An insight into recent pharmacological advances with structure activity relationship.,  157  [PMID:30119011] [10.1016/j.ejmech.2018.08.002]

Source

Source(1):

• Scientific Literature