4-chloro-N-(4-chlorophenylcarbonyl)-N-(2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl)benzamide

ID: ALA1213275

Chembl Id: CHEMBL1213275

PubChem CID: 25105716

Max Phase: Preclinical

Molecular Formula: C29H28Cl2N4O3

Molecular Weight: 551.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(Cl)cc1)N(CCN1CCC2(CC1)C(=O)NCN2c1ccccc1)C(=O)c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C29H28Cl2N4O3/c30-23-10-6-21(7-11-23)26(36)34(27(37)22-8-12-24(31)13-9-22)19-18-33-16-14-29(15-17-33)28(38)32-20-35(29)25-4-2-1-3-5-25/h1-13H,14-20H2,(H,32,38)

Standard InChI Key:  KIOMHAPZIAUVSW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1213275

   4-Chloro-N-(4-chlorobenzoyl)-N-(2-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)ethyl)benzamide

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: 551.47

Molecular Weight (Monoisotopic): 550.1538

AlogP: 4.70

#Rotatable Bonds: 6

Polar Surface Area: 72.96

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.52

CX Basic pKa: 7.84

CX LogP: 5.10

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.45

Np Likeness Score: -0.68

References

1. Scott SA, Selvy PE, Buck JR, Cho HP, Criswell TL, Thomas AL, Armstrong MD, Arteaga CL, Lindsley CW, Brown HA..  (2009)  Design of isoform-selective phospholipase D inhibitors that modulate cancer cell invasiveness.,  5  (2): [PMID:19136975] [10.1038/nchembio.140]

Source

Source(1):

• Scientific Literature