ID: ALA3354494

Max Phase: Preclinical

Molecular Formula: C24H20Cl2N4O3

Molecular Weight: 483.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)NCc2ccnc(C#N)n2)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1

Standard InChI:  InChI=1S/C24H20Cl2N4O3/c1-24(2,15-9-16(25)11-17(26)10-15)22(31)19-8-14(4-5-20(19)33-3)23(32)29-13-18-6-7-28-21(12-27)30-18/h4-11H,13H2,1-3H3,(H,29,32)

Standard InChI Key:  WCQQOAFZCDVMEP-UHFFFAOYSA-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: 483.36

Molecular Weight (Monoisotopic): 482.0912

AlogP: 4.75

#Rotatable Bonds: 7

Polar Surface Area: 104.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.49

Np Likeness Score: -1.16

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