ID: ALA3706813

Max Phase: Preclinical

Molecular Formula: C28H35FN4O

Molecular Weight: 462.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc2cc[nH]c2c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1

Standard InChI:  InChI=1S/C28H35FN4O/c29-24-10-7-20(8-11-24)16-21-4-3-15-33(18-21)19-23-5-1-2-6-26(23)32-28(34)31-25-12-9-22-13-14-30-27(22)17-25/h7-14,17,21,23,26,30H,1-6,15-16,18-19H2,(H2,31,32,34)/t21-,23-,26+/m0/s1

Standard InChI Key:  JDNGVGOBOUSEST-RZPFDVGOSA-N

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

Properties

Molecular Weight: 462.61

Molecular Weight (Monoisotopic): 462.2795

AlogP: 5.94

#Rotatable Bonds: 6

Polar Surface Area: 60.16

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.16

CX Basic pKa: 10.02

CX LogP: 5.61

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.14

References

1. De Lucca GV, Kim UT, Vargo BJ, Duncia JV, Santella JB, Gardner DS, Zheng C, Liauw A, Wang Z, Emmett G, Wacker DA, Welch PK, Covington M, Stowell NC, Wadman EA, Das AM, Davies P, Yeleswaram S, Graden DM, Solomon KA, Newton RC, Trainor GL, Decicco CP, Ko SS..  (2005)  Discovery of CC chemokine receptor-3 (CCR3) antagonists with picomolar potency.,  48  (6): [PMID:15771462] [10.1021/jm049530m]

Source

Source(1):

• Scientific Literature