3-Acetyl-6-bromo-1-(prop-1-en-2-yl)-1H-imidazo[4,5-b]pyridin-2(3H)-one

ID: ALA4212680

Chembl Id: CHEMBL4212680

PubChem CID: 145966962

Max Phase: Preclinical

Molecular Formula: C11H10BrN3O2

Molecular Weight: 296.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(C)n1c(=O)n(C(C)=O)c2cc(Br)cnc21

Standard InChI:  InChI=1S/C11H10BrN3O2/c1-6(2)14-10-9(4-8(12)5-13-10)15(7(3)16)11(14)17/h4-5H,1H2,2-3H3

Standard InChI Key:  PXYIHZWVRFACLM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4212680

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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: 296.12

Molecular Weight (Monoisotopic): 294.9956

AlogP: 2.11

#Rotatable Bonds: 1

Polar Surface Area: 56.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.40

CX LogP: 1.36

CX LogD: 1.36

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.81

Np Likeness Score: -0.48

References

1. Wei S, Li L, Shu Y, Zhao K, Ji Z..  (2017)  Synthesis, antifungal and antitumor activity of two new types of imidazolin-2-ones.,  25  (24): [PMID:29100733] [10.1016/j.bmc.2017.10.033]

Source

Source(1):

• Scientific Literature