SID89854214

ID: ALA1899594

Chembl Id: CHEMBL1899594

Cas Number: 4791-20-2

PubChem CID: 258877

Max Phase: Preclinical

Molecular Formula: C17H19N3O

Molecular Weight: 281.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)N1CCN(c2ccccc2)CC1

Standard InChI:  InChI=1S/C17H19N3O/c21-17(18-15-7-3-1-4-8-15)20-13-11-19(12-14-20)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,21)

Standard InChI Key:  SAKOVSGMQXGABX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1899594

   N,4-diphenylpiperazine-1-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 281.36

Molecular Weight (Monoisotopic): 281.1528

AlogP: 3.04

#Rotatable Bonds: 2

Polar Surface Area: 35.58

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.41

CX Basic pKa: 3.42

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.92

Np Likeness Score: -1.77

References

1. PubChem BioAssay data set, 

2. Perveen S, Fatima N, Khan MA, Dar A, Khan KM, Afza N, Voelter W.  (2012)  Antidepressant activity of carbamates and urea derivatives,  21  (9): [10.1007/s00044-011-9797-8]

3. Anglin J, Zavareh RB, Sander PN, Haldar D, Mullarky E, Cantley LC, Kimmelman AC, Lyssiotis CA, Lairson LL..  (2018)  Discovery and optimization of aspartate aminotransferase 1 inhibitors to target redox balance in pancreatic ductal adenocarcinoma.,  28  (16): [PMID:29731362] [10.1016/j.bmcl.2018.04.061]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays