ID: ALA3354495

Max Phase: Preclinical

Molecular Formula: C27H27Cl2N5O3

Molecular Weight: 540.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCOc1ccc(C(=O)NCc2ccnc(C#N)n2)cc1C(=O)C(C)(C)c1cc(Cl)cc(Cl)c1

Standard InChI:  InChI=1S/C27H27Cl2N5O3/c1-27(2,18-12-19(28)14-20(29)13-18)25(35)22-11-17(5-6-23(22)37-10-9-34(3)4)26(36)32-16-21-7-8-31-24(15-30)33-21/h5-8,11-14H,9-10,16H2,1-4H3,(H,32,36)

Standard InChI Key:  HNFUPLJEUVTDOT-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: 540.45

Molecular Weight (Monoisotopic): 539.1491

AlogP: 4.69

#Rotatable Bonds: 10

Polar Surface Area: 108.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.95

CX LogP: 4.83

CX LogD: 4.18

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: -1.28

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