SID85200272

ID: ALA1717194

Chembl Id: CHEMBL1717194

PubChem CID: 44201396

Max Phase: Preclinical

Molecular Formula: C24H33N5O4

Molecular Weight: 455.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1

Standard InChI:  InChI=1S/C24H33N5O4/c1-24(2,3)33-23(32)26-13-8-4-7-12-25-21(30)19-20(28-16-27-19)22(31)29-14-11-17-9-5-6-10-18(17)15-29/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3,(H,25,30)(H,26,32)(H,27,28)

Standard InChI Key:  NJPIIAYSVHDCBI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1717194

   tert-butyl N-[5-[[5-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-1H-imidazol-4-yl]carbonylamino]pentyl]carbamate

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: 455.56

Molecular Weight (Monoisotopic): 455.2533

AlogP: 3.03

#Rotatable Bonds: 8

Polar Surface Area: 116.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.17

CX Basic pKa: 2.22

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -1.14

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays