US8975409, Example 15(6)

ID: ALA3703200

Chembl Id: CHEMBL3703200

PubChem CID: 89484784

Max Phase: Preclinical

Molecular Formula: C36H44FN3O6

Molecular Weight: 633.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)N4CCCC(O)C4)cc3)c2)CC1

Standard InChI:  InChI=1S/C36H44FN3O6/c1-3-25(4-2)23-36(44)15-18-39(19-16-36)35(43)38-28-20-32(22-33(21-28)46-31-13-9-27(37)10-14-31)45-30-11-7-26(8-12-30)34(42)40-17-5-6-29(41)24-40/h7-14,20-22,25,29,41,44H,3-6,15-19,23-24H2,1-2H3,(H,38,43)

Standard InChI Key:  BZVBOQNGUPRKHW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3703200

   US8975409, Example 15(6)

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: 633.76

Molecular Weight (Monoisotopic): 633.3214

AlogP: 7.19

#Rotatable Bonds: 10

Polar Surface Area: 111.57

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.63

CX Basic pKa: ┄

CX LogP: 5.28

CX LogD: 5.28

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.22

Np Likeness Score: -0.86

References

1.  (2015)  Phenyl derivative, 

Source

Source(1):

• BindingDB Database