N-cyclopropyl-1-(6-(2-(2,5-diethoxyphenylamino)-2-oxoethylthio)pyrimidin-4-yl)piperidine-4-carboxamide

ID: ALA4585491

Chembl Id: CHEMBL4585491

PubChem CID: 49664107

Max Phase: Preclinical

Molecular Formula: C25H33N5O4S

Molecular Weight: 499.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc(OCC)c(NC(=O)CSc2cc(N3CCC(C(=O)NC4CC4)CC3)ncn2)c1

Standard InChI:  InChI=1S/C25H33N5O4S/c1-3-33-19-7-8-21(34-4-2)20(13-19)29-23(31)15-35-24-14-22(26-16-27-24)30-11-9-17(10-12-30)25(32)28-18-5-6-18/h7-8,13-14,16-18H,3-6,9-12,15H2,1-2H3,(H,28,32)(H,29,31)

Standard InChI Key:  NGFUESPOCORAQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4585491

   N-Cyclopropyl-1-[6-({[(2,5-diethoxyphenyl)carbamoyl]methyl}sulfanyl)pyrimidin-4-YL]piperidine-4-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 499.64

Molecular Weight (Monoisotopic): 499.2253

AlogP: 3.50

#Rotatable Bonds: 11

Polar Surface Area: 105.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.90

CX Basic pKa: 5.02

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -2.16

References

1. Zhou Y, McGillick BE, Teng YG, Haranahalli K, Ojima I, Swaminathan S, Rizzo RC..  (2016)  Identification of small molecule inhibitors of botulinum neurotoxin serotype E via footprint similarity.,  24  (20): [PMID:27543389] [10.1016/j.bmc.2016.07.031]

Source

Source(1):

• Scientific Literature