US9062048, 42

ID: ALA3704060

PubChem CID: 54771297

Max Phase: Preclinical

Molecular Formula: C29H33F3N6O3

Molecular Weight: 570.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)OCc1ccccc1)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1

Standard InChI:  InChI=1S/C29H33F3N6O3/c1-37(28(40)41-17-19-5-3-2-4-6-19)22-8-10-23(11-9-22)38-15-21(16-38)36-26(39)14-33-27-24-13-20(29(30,31)32)7-12-25(24)34-18-35-27/h2-7,12-13,18,21-23H,8-11,14-17H2,1H3,(H,36,39)(H,33,34,35)/t22-,23+

Standard InChI Key:  FWUOVNKWKBCTHG-ZRZAMGCNSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3704060

   benzyl N-methyl-N-[4-[3-[[2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetyl]amino]azetidin-1-yl]cyclohexyl]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: 570.62

Molecular Weight (Monoisotopic): 570.2566

AlogP: 4.44

#Rotatable Bonds: 8

Polar Surface Area: 99.69

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.52

CX Basic pKa: 7.35

CX LogP: 3.86

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.41

Np Likeness Score: -1.39

References

1.  (2015)  Cyclohexyl-azetidinyl antagonists of CCR2, 

Source

Source(1):

• BindingDB Database