4-(aminomethyl)phenyl(4-chlorophenyl)carbonate

ID: ALA4588698

Chembl Id: CHEMBL4588698

Cas Number: 1632296-46-8

PubChem CID: 86295380

Max Phase: Preclinical

Molecular Formula: C14H12ClNO3

Molecular Weight: 277.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCc1ccc(OC(=O)Oc2ccc(Cl)cc2)cc1

Standard InChI:  InChI=1S/C14H12ClNO3/c15-11-3-7-13(8-4-11)19-14(17)18-12-5-1-10(9-16)2-6-12/h1-8H,9,16H2

Standard InChI Key:  WOOOBCLXKMFOLO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4588698

   4-(Aminomethyl)phenyl (4-chlorophenyl) carbonate

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: 277.71

Molecular Weight (Monoisotopic): 277.0506

AlogP: 3.38

#Rotatable Bonds: 3

Polar Surface Area: 61.55

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.22

CX LogP: 3.59

CX LogD: 1.79

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: -0.41

References

1. Long MJC, Lawson AP, Baggio R, Qian Y, Rozhansky L, Fasci D, El Oualid F, Weerapana E, Hedstrom L..  (2019)  Diarylcarbonates are a new class of deubiquitinating enzyme inhibitor.,  29  (2): [PMID:30528168] [10.1016/j.bmcl.2018.11.055]

Source

Source(1):

• Scientific Literature