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

ID: ALA4470037

Chembl Id: CHEMBL4470037

PubChem CID: 155534063

Max Phase: Preclinical

Molecular Formula: C12H14BrN

Molecular Weight: 252.16

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H14BrN/c1-3-4-9-14(2)10-11-5-7-12(13)8-6-11/h5-8H,9-10H2,1-2H3

Standard InChI Key:  CEMSFHKPGDSXDC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4470037

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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: 252.16

Molecular Weight (Monoisotopic): 251.0310

AlogP: 2.90

#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: 7.83

CX LogP: 3.75

CX LogD: 3.18

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.75

Np Likeness Score: -0.85

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