ID: ALA4583778

Max Phase: Preclinical

Molecular Formula: C22H26Cl3F3N4O3

Molecular Weight: 557.83

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(N2CCC(C(Cn3nc(C(F)(F)F)c(Cl)c3C)NC(=O)[C@@H](C)O)CC2)c(Cl)cc1Cl

Standard InChI:  InChI=1S/C22H26Cl3F3N4O3/c1-11-19(25)20(22(26,27)28)30-32(11)10-16(29-21(34)12(2)33)13-4-6-31(7-5-13)17-9-18(35-3)15(24)8-14(17)23/h8-9,12-13,16,33H,4-7,10H2,1-3H3,(H,29,34)/t12-,16?/m1/s1

Standard InChI Key:  KFALLAHLJHULCO-ZGTOLYCTSA-N

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

Properties

Molecular Weight: 557.83

Molecular Weight (Monoisotopic): 556.1023

AlogP: 4.96

#Rotatable Bonds: 7

Polar Surface Area: 79.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.98

CX Basic pKa: 1.16

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.50

Np Likeness Score: -1.06

References

1.  (2013)  Cyclic derivatives as modulators of chemokine receptor activity, 

Source

Source(1):

• Patent Bioactivity Data