ID: ALA3526979

Max Phase: Preclinical

Molecular Formula: C34H35Cl2FN2O12S

Molecular Weight: 785.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1

Standard InChI:  InChI=1S/C34H35Cl2FN2O12S/c1-34(2,3)38-31(44)17-6-8-23(22(12-17)39-52(47,48)25-9-7-16(10-20(25)36)15-4-5-15)49-24-14-21(37)18(11-19(24)35)13-26(40)50-33-29(43)27(41)28(42)30(51-33)32(45)46/h6-12,14-15,27-30,33,39,41-43H,4-5,13H2,1-3H3,(H,38,44)(H,45,46)/t27-,28-,29+,30-,33+/m0/s1

Standard InChI Key:  MLRYWGXYDWMAGZ-RIJOFNGHSA-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: 785.63

Molecular Weight (Monoisotopic): 784.1272

AlogP: 4.11

#Rotatable Bonds: 11

Polar Surface Area: 218.02

Molecular Species: ACID

HBA: 11

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.05

CX Basic pKa:

CX LogP: 3.91

CX LogD: -0.24

Aromatic Rings: 3

Heavy Atoms: 52

QED Weighted: 0.15

Np Likeness Score: -0.51

References

1. Foti RS, Pearson JT, Wong SL, Zalikowski JA, Boudreaux MD, Prokop SP, Davis JA, Banfield C, Emery MG, Rock DA, Wahlstrom JL, Wienkers LC, Amore BM..  (2012)  Predicting the drug interaction potential of AMG 853, a dual antagonist of the D-prostanoid and chemoattractant receptor-homologous molecule expressed on T helper 2 cells receptors.,  40  (12): [PMID:22930276] [10.1124/dmd.112.047928]

Source

Source(1):

• Scientific Literature