ID: ALA4779950

Max Phase: Preclinical

Molecular Formula: C27H33N7O4

Molecular Weight: 519.61

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1noc(N2CCC(Oc3cc(N4CCc5cc(N6CCC[C@H](O)C6=O)ccc54)ncn3)CC2)n1

Standard InChI:  InChI=1S/C27H33N7O4/c1-17(2)25-30-27(38-31-25)32-11-8-20(9-12-32)37-24-15-23(28-16-29-24)34-13-7-18-14-19(5-6-21(18)34)33-10-3-4-22(35)26(33)36/h5-6,14-17,20,22,35H,3-4,7-13H2,1-2H3/t22-/m0/s1

Standard InChI Key:  WYCBJYYEIKRIBR-QFIPXVFZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 519.61

Molecular Weight (Monoisotopic): 519.2594

AlogP: 3.21

#Rotatable Bonds: 6

Polar Surface Area: 120.95

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.07

CX Basic pKa: 4.65

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.52

Np Likeness Score: -1.19

References

1. Kamaura M,Kubo O,Sugimoto H,Noguchi N,Miyashita H,Abe S,Matsuda K,Tsujihata Y,Odani T,Iwasaki S,Murata T,Sato K.  (2021)  Discovery of a novel series of indolinylpyrimidine-based GPR119 agonists: Elimination of ether-a-go-go-related gene liability using a hydrogen bond acceptor-focused approach.,  34  [PMID:33548803] [10.1016/j.bmc.2021.116034]

2. Kubo O, Takami K, Kamaura M, Watanabe K, Miyashita H, Abe S, Matsuda K, Tsujihata Y, Odani T, Iwasaki S, Kitazaki T, Murata T, Sato K..  (2021)  Discovery of a novel series of GPR119 agonists: Design, synthesis, and biological evaluation of N-(Piperidin-4-yl)-N-(trifluoromethyl)pyrimidin-4-amine derivatives.,  41  [PMID:34010766] [10.1016/j.bmc.2021.116208]

Source

Source(1):

• Scientific Literature