ID: ALA3354499

Max Phase: Preclinical

Molecular Formula: C20H25Cl2N3O5S

Molecular Weight: 490.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C(=O)N[C@H]1CCN(CC(=O)NC/C=C/S(C)(=O)=O)C1=O)c1cc(Cl)cc(Cl)c1

Standard InChI:  InChI=1S/C20H25Cl2N3O5S/c1-3-16(13-9-14(21)11-15(22)10-13)19(27)24-17-5-7-25(20(17)28)12-18(26)23-6-4-8-31(2,29)30/h4,8-11,16-17H,3,5-7,12H2,1-2H3,(H,23,26)(H,24,27)/b8-4+/t16-,17-/m0/s1

Standard InChI Key:  SRZWDJLAFGSPHH-ALOLOFKDSA-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: 490.41

Molecular Weight (Monoisotopic): 489.0892

AlogP: 1.88

#Rotatable Bonds: 9

Polar Surface Area: 112.65

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.87

CX Basic pKa:

CX LogP: 0.39

CX LogD: 0.39

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: -0.67

References

1. Grosche P, Sirockin F, Mac Sweeney A, Ramage P, Erbel P, Melkko S, Bernardi A, Hughes N, Ellis D, Combrink KD, Jarousse N, Altmann E..  (2015)  Structure-based design and optimization of potent inhibitors of the adenoviral protease.,  25  (3): [PMID:25571794] [10.1016/j.bmcl.2014.12.057]

Source

Source(1):

• Scientific Literature