ID: ALA4858330

Max Phase: Preclinical

Molecular Formula: C27H37N5O4S

Molecular Weight: 527.69

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N1CCC(N(CC2CC2)c2cc(N3CCc4cc(S(C)(=O)=O)ccc43)ncn2)CC1

Standard InChI:  InChI=1S/C27H37N5O4S/c1-27(2,3)36-26(33)30-12-10-21(11-13-30)32(17-19-5-6-19)25-16-24(28-18-29-25)31-14-9-20-15-22(37(4,34)35)7-8-23(20)31/h7-8,15-16,18-19,21H,5-6,9-14,17H2,1-4H3

Standard InChI Key:  MWJGHTCAUIEAFC-UHFFFAOYSA-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: 527.69

Molecular Weight (Monoisotopic): 527.2566

AlogP: 4.19

#Rotatable Bonds: 6

Polar Surface Area: 95.94

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.79

CX LogP: 3.60

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.55

Np Likeness Score: -1.54

References

1. 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