SID849947

ID: ALA1489149

Chembl Id: CHEMBL1489149

PubChem CID: 652457

Max Phase: Preclinical

Molecular Formula: C26H31N5O4

Molecular Weight: 477.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc(CC(=O)Nc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2c1=O

Standard InChI:  InChI=1S/C26H31N5O4/c1-26(2,3)35-25(34)31-15-13-30(14-16-31)19-11-9-18(10-12-19)27-23(32)17-22-20-7-5-6-8-21(20)24(33)29(4)28-22/h5-12H,13-17H2,1-4H3,(H,27,32)

Standard InChI Key:  WOPOMJOPBWTLLP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1489149

   4-{4-[2-(3-Methyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetylamino]-phenyl}-piperazine-1-carboxylic acid tert-butyl ester

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: 477.57

Molecular Weight (Monoisotopic): 477.2376

AlogP: 3.17

#Rotatable Bonds: 4

Polar Surface Area: 96.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.03

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.62

Np Likeness Score: -1.76

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays