ID: ALA5266620

Max Phase: Preclinical

Molecular Formula: C27H27ClFN7O3

Molecular Weight: 552.01

Representations

Canonical SMILES:  COCCO[C@H]1CC[C@H](n2nc(-c3ccc(Nc4nc5cc(Cl)cc(F)c5o4)cc3)c3c(N)ncnc32)CC1

Standard InChI:  InChI=1S/C27H27ClFN7O3/c1-37-10-11-38-19-8-6-18(7-9-19)36-26-22(25(30)31-14-32-26)23(35-36)15-2-4-17(5-3-15)33-27-34-21-13-16(28)12-20(29)24(21)39-27/h2-5,12-14,18-19H,6-11H2,1H3,(H,33,34)(H2,30,31,32)/t18-,19-

Standard InChI Key:  SPPDBTPNBIGBJJ-WGSAOQKQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 552.01

Molecular Weight (Monoisotopic): 551.1848

AlogP: 5.90

#Rotatable Bonds: 8

Polar Surface Area: 126.14

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.59

CX Basic pKa: 3.73

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -1.15

References

1. Cusack KP, Argiriadi MA, Gordon TD, Harris CM, Herold JM, Hoemann MZ, Yestrepsky BD..  (2023)  Identification of potent and selective inhibitors of PKR via virtual screening and traditional design.,  79  [PMID:36400288] [10.1016/j.bmcl.2022.129047]

Source

Source(1):

• Scientific Literature