ID: ALA4215244

Max Phase: Preclinical

Molecular Formula: C20H24N6O2S

Molecular Weight: 412.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=O)N2CCN(c3nc(N)nc4sccc34)[C@@H](C)C2)c(C)c1

Standard InChI:  InChI=1S/C20H24N6O2S/c1-12-10-14(28-3)4-5-16(12)22-20(27)25-7-8-26(13(2)11-25)17-15-6-9-29-18(15)24-19(21)23-17/h4-6,9-10,13H,7-8,11H2,1-3H3,(H,22,27)(H2,21,23,24)/t13-/m0/s1

Standard InChI Key:  WMRLHTZWBGFYLJ-ZDUSSCGKSA-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: 412.52

Molecular Weight (Monoisotopic): 412.1681

AlogP: 3.33

#Rotatable Bonds: 3

Polar Surface Area: 96.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.93

CX LogP: 3.60

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: -2.02

References

1. Reuberson J, Horsley H, Franklin RJ, Ford D, Neuss J, Brookings D, Huang Q, Vanderhoydonck B, Gao LJ, Jang MY, Herdewijn P, Ghawalkar A, Fallah-Arani F, Khan AR, Henshall J, Jairaj M, Malcolm S, Ward E, Shuttleworth L, Lin Y, Li S, Louat T, Waer M, Herman J, Payne A, Ceska T, Doyle C, Pitt W, Calmiano M, Augustin M, Steinbacher S, Lammens A, Allen R..  (2018)  Discovery of a Potent, Orally Bioavailable PI4KIIIβ Inhibitor (UCB9608) Able To Significantly Prolong Allogeneic Organ Engraftment in Vivo.,  61  (15): [PMID:29952567] [10.1021/acs.jmedchem.8b00521]

Source

Source(1):

• Scientific Literature