US8975409, Example 19

ID: ALA3703201

Chembl Id: CHEMBL3703201

PubChem CID: 71547558

Max Phase: Preclinical

Molecular Formula: C30H33FN2O6

Molecular Weight: 536.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CC1(O)CN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(C)(C)C(=O)O)cc3)c2)C1

Standard InChI:  InChI=1S/C30H33FN2O6/c1-19(2)16-30(37)17-33(18-30)28(36)32-22-13-25(15-26(14-22)39-24-11-7-21(31)8-12-24)38-23-9-5-20(6-10-23)29(3,4)27(34)35/h5-15,19,37H,16-18H2,1-4H3,(H,32,36)(H,34,35)

Standard InChI Key:  HKSAGIGRQWXHMH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3703201

   US8975409, Example 19

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: 536.60

Molecular Weight (Monoisotopic): 536.2323

AlogP: 6.40

#Rotatable Bonds: 9

Polar Surface Area: 108.33

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.59

CX Basic pKa: ┄

CX LogP: 5.94

CX LogD: 2.59

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -0.68

References

1.  (2015)  Phenyl derivative, 

2. Kusumi K, Shinozaki K, Yamaura Y, Hashimoto A, Kurata H, Naganawa A, Otsuki K, Matsushita T, Sekiguchi T, Kakuuchi A, Yamamoto H, Seko T..  (2016)  Discovery of novel S1P2 antagonists, part 3: Improving the oral bioavailability of a series of 1,3-bis(aryloxy)benzene derivatives.,  26  (4): [PMID:26794040] [10.1016/j.bmcl.2016.01.031]

Source

Source(2):

• Scientific Literature
• BindingDB Database