N-(4-bromobenzyl)-N-methylprop-2-yn-1-amine

ID: ALA4442920

Chembl Id: CHEMBL4442920

Cas Number: 709-85-3

PubChem CID: 60670209

Max Phase: Preclinical

Molecular Formula: C11H12BrN

Molecular Weight: 238.13

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C11H12BrN/c1-3-8-13(2)9-10-4-6-11(12)7-5-10/h1,4-7H,8-9H2,2H3

Standard InChI Key:  CZHICGIAKKAMAP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4442920

   Pycr1-IN-1

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: 238.13

Molecular Weight (Monoisotopic): 237.0153

AlogP: 2.51

#Rotatable Bonds: 3

Polar Surface Area: 3.24

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.87

CX LogP: 2.91

CX LogD: 2.32

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.73

Np Likeness Score: -1.50

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