N-(4-bromobenzyl)-N-(prop-2-yn-1-yl)acetamide

ID: ALA4547121

Chembl Id: CHEMBL4547121

PubChem CID: 155552504

Max Phase: Preclinical

Molecular Formula: C12H12BrNO

Molecular Weight: 266.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCN(Cc1ccc(Br)cc1)C(C)=O

Standard InChI:  InChI=1S/C12H12BrNO/c1-3-8-14(10(2)15)9-11-4-6-12(13)7-5-11/h1,4-7H,8-9H2,2H3

Standard InChI Key:  MSTQIMXHUGEUJI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4547121

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 266.14

Molecular Weight (Monoisotopic): 265.0102

AlogP: 2.43

#Rotatable Bonds: 3

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.77

Np Likeness Score: -1.62

References

1. Milne K, Sun J, Zaal EA, Mowat J, Celie PHN, Fish A, Berkers CR, Forlani G, Loayza-Puch F, Jamieson C, Agami R..  (2019)  A fragment-like approach to PYCR1 inhibition.,  29  (18): [PMID:31362921] [10.1016/j.bmcl.2019.07.047]

Source

Source(1):

• Scientific Literature