US9062048, 32

ID: ALA3704051

PubChem CID: 54770834

Max Phase: Preclinical

Molecular Formula: C27H38F3N5O2

Molecular Weight: 521.63

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H38F3N5O2/c1-3-11-26(37,12-4-2)18-5-8-21(9-6-18)35-15-20(16-35)34-24(36)14-31-25-22-13-19(27(28,29)30)7-10-23(22)32-17-33-25/h7,10,13,17-18,20-21,37H,3-6,8-9,11-12,14-16H2,1-2H3,(H,34,36)(H,31,32,33)/t18-,21+

Standard InChI Key:  KHBXJLWHCNLVET-RVWIWJKTSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3704051

   N-[1-[4-(4-hydroxyheptan-4-yl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

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: 521.63

Molecular Weight (Monoisotopic): 521.2978

AlogP: 4.75

#Rotatable Bonds: 10

Polar Surface Area: 90.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.59

CX Basic pKa: 7.48

CX LogP: 4.53

CX LogD: 4.19

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.42

Np Likeness Score: -1.01

References

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

Source

Source(1):

• BindingDB Database