SID850846

ID: ALA1334875

Chembl Id: CHEMBL1334875

PubChem CID: 653393

Max Phase: Preclinical

Molecular Formula: C27H30N4O5

Molecular Weight: 490.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C)cc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1cccnc1

Standard InChI:  InChI=1S/C27H30N4O5/c1-18-11-12-22(35-2)21(15-18)31(24(32)17-29-26(33)23-10-6-14-36-23)25(19-7-5-13-28-16-19)27(34)30-20-8-3-4-9-20/h5-7,10-16,20,25H,3-4,8-9,17H2,1-2H3,(H,29,33)(H,30,34)

Standard InChI Key:  IWNYQMUWQNJHTR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1334875

   Furan-2-carboxylic acid {[(cyclopentylcarbamoyl-pyridin-3-yl-methyl)-(2-methoxy-5-methyl-phenyl)-carbamoyl]-methyl}-amide

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: 490.56

Molecular Weight (Monoisotopic): 490.2216

AlogP: 3.55

#Rotatable Bonds: 9

Polar Surface Area: 113.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.63

CX Basic pKa: 4.73

CX LogP: 2.21

CX LogD: 2.21

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.47

Np Likeness Score: -1.69

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays