ID: ALA3354497

Max Phase: Preclinical

Molecular Formula: C20H27Cl2N3O5S

Molecular Weight: 492.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCC(=O)NC/C=C/S(C)(=O)=O

Standard InChI:  InChI=1S/C20H27Cl2N3O5S/c1-20(2,3)18(25-16(26)10-13-8-14(21)11-15(22)9-13)19(28)24-12-17(27)23-6-5-7-31(4,29)30/h5,7-9,11,18H,6,10,12H2,1-4H3,(H,23,27)(H,24,28)(H,25,26)/b7-5+/t18-/m1/s1

Standard InChI Key:  CJPQKDCNIAERJN-SUQGKYDKSA-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: 492.43

Molecular Weight (Monoisotopic): 491.1048

AlogP: 1.86

#Rotatable Bonds: 9

Polar Surface Area: 121.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.68

CX Basic pKa:

CX LogP: 0.92

CX LogD: 0.92

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -0.42

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