ID: ALA2409700

Max Phase: Preclinical

Molecular Formula: C17H20F3N3O6S

Molecular Weight: 451.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]1(CS(=O)(=O)N2CCC(Oc3ccc(OC(F)(F)F)cc3)CC2)NC(=O)NC1=O

Standard InChI:  InChI=1S/C17H20F3N3O6S/c1-16(14(24)21-15(25)22-16)10-30(26,27)23-8-6-12(7-9-23)28-11-2-4-13(5-3-11)29-17(18,19)20/h2-5,12H,6-10H2,1H3,(H2,21,22,24,25)/t16-/m1/s1

Standard InChI Key:  DJXZXNHJKPAVOT-MRXNPFEDSA-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: 451.42

Molecular Weight (Monoisotopic): 451.1025

AlogP: 1.36

#Rotatable Bonds: 6

Polar Surface Area: 114.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.88

CX Basic pKa:

CX LogP: 1.17

CX LogD: 1.16

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -0.90

References

1. De Savi C, Waterson D, Pape A, Lamont S, Hadley E, Mills M, Page KM, Bowyer J, Maciewicz RA..  (2013)  Hydantoin based inhibitors of MMP13--discovery of AZD6605.,  23  (16): [PMID:23810497] [10.1016/j.bmcl.2013.05.089]

Source

Source(1):

• Scientific Literature