SID14729660

ID: ALA1369175

Chembl Id: CHEMBL1369175

PubChem CID: 1386802

Max Phase: Preclinical

Molecular Formula: C23H21N5O4

Molecular Weight: 431.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(N/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C

Standard InChI:  InChI=1S/C23H21N5O4/c1-15-19(22(31)28(26(15)2)17-11-7-4-8-12-17)24-13-18-20(29)25-23(32)27(21(18)30)14-16-9-5-3-6-10-16/h3-13,24H,14H2,1-2H3,(H,25,29,32)/b18-13+

Standard InChI Key:  DRQRBFOUKVMRKM-QGOAFFKASA-N

Alternative Forms

1. Parent:

   

   ALA1369175

   (5E)-1-benzyl-5-[[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methylidene]-1,3-diazinane-2,4,6-trione

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: 431.45

Molecular Weight (Monoisotopic): 431.1594

AlogP: 2.06

#Rotatable Bonds: 5

Polar Surface Area: 105.44

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.05

CX Basic pKa: ┄

CX LogP: 1.29

CX LogD: 0.79

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.50

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays