ID: ALA3354496

Max Phase: Preclinical

Molecular Formula: C24H26Cl2N2O6S

Molecular Weight: 541.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)NCC(=O)NC/C=C/S(C)(=O)=O)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1

Standard InChI:  InChI=1S/C24H26Cl2N2O6S/c1-24(2,16-11-17(25)13-18(26)12-16)22(30)19-10-15(6-7-20(19)34-3)23(31)28-14-21(29)27-8-5-9-35(4,32)33/h5-7,9-13H,8,14H2,1-4H3,(H,27,29)(H,28,31)/b9-5+

Standard InChI Key:  SSLOWHLLWHTKDK-WEVVVXLNSA-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: 541.45

Molecular Weight (Monoisotopic): 540.0889

AlogP: 3.57

#Rotatable Bonds: 10

Polar Surface Area: 118.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -0.62

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