US8470816, 623

ID: ALA3642172

PubChem CID: 68932418

Max Phase: Preclinical

Molecular Formula: C33H40Cl2N4O5

Molecular Weight: 643.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1ccc(N2CCOCC2)cc1)[C@@H]1CCN(C(=O)C2CCN(C(=O)C3(O)CC3)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C33H40Cl2N4O5/c1-36(30(40)22-2-5-25(6-3-22)37-16-18-44-19-17-37)29-10-15-39(21-26(29)24-4-7-27(34)28(35)20-24)31(41)23-8-13-38(14-9-23)32(42)33(43)11-12-33/h2-7,20,23,26,29,43H,8-19,21H2,1H3/t26-,29+/m0/s1

Standard InChI Key:  JPCIWXKLOABTOR-LITSAYRRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3642172

   N-[(3R,4R)-3-(3,4-dichlorophenyl)-1-({1-[(1-hydroxycyclopropyl)carbonyl]piperidin-4-yl}carbonyl)piperidin-4-yl]-N-methyl-4-morpholin-4-ylbenzamide

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: 643.61

Molecular Weight (Monoisotopic): 642.2376

AlogP: 4.05

#Rotatable Bonds: 6

Polar Surface Area: 93.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.07

CX Basic pKa: 0.19

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.51

Np Likeness Score: -1.05

References

1.  (2013)  Nitrogen-containing heterocyclic compound and use thereof, 

Source

Source(1):

• BindingDB Database