SID14724612

ID: ALA1984161

Chembl Id: CHEMBL1984161

PubChem CID: 6870079

Max Phase: Preclinical

Molecular Formula: C16H15BrN4O

Molecular Weight: 359.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/N=C/C(Br)=C/c1ccccc1)c1[nH]nc2c1CCC2

Standard InChI:  InChI=1S/C16H15BrN4O/c17-12(9-11-5-2-1-3-6-11)10-18-21-16(22)15-13-7-4-8-14(13)19-20-15/h1-3,5-6,9-10H,4,7-8H2,(H,19,20)(H,21,22)/b12-9-,18-10+

Standard InChI Key:  YOXLOCCSYKQCIW-QHSPSIEVSA-N

Alternative Forms

1. Parent:

   

   ALA1984161

   1,4,5,6-Tetrahydro-cyclopentapyrazole-3-carboxylic acid (2-bromo-3-phenyl-allylidene)-hydrazide

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: 359.23

Molecular Weight (Monoisotopic): 358.0429

AlogP: 3.05

#Rotatable Bonds: 4

Polar Surface Area: 70.14

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.64

CX Basic pKa: 2.25

CX LogP: 2.91

CX LogD: 2.91

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.65

Np Likeness Score: -1.53

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays