N-(4-bromobenzyl)-N-methyl-3-phenylprop-2-yn-1-amine

ID: ALA4531369

Chembl Id: CHEMBL4531369

PubChem CID: 155546493

Max Phase: Preclinical

Molecular Formula: C17H16BrN

Molecular Weight: 314.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(CC#Cc1ccccc1)Cc1ccc(Br)cc1

Standard InChI:  InChI=1S/C17H16BrN/c1-19(14-16-9-11-17(18)12-10-16)13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,13-14H2,1H3

Standard InChI Key:  OPOATFCKYGZZCK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4531369

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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: 314.23

Molecular Weight (Monoisotopic): 313.0466

AlogP: 3.93

#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: 7.56

CX LogP: 4.88

CX LogD: 4.49

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: -1.11

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