ID: ALA3617981

Max Phase: Preclinical

Molecular Formula: C22H23N3O3

Molecular Weight: 377.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)OC(=O)C(Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C22H23N3O3/c1-16(2)28-22(27)20(14-25-13-12-23-15-25)24-21(26)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-13,15-16,20H,14H2,1-2H3,(H,24,26)

Standard InChI Key:  IRPWNLLRPUUENV-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: 377.44

Molecular Weight (Monoisotopic): 377.1739

AlogP: 3.30

#Rotatable Bonds: 7

Polar Surface Area: 73.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.77

CX LogP: 3.21

CX LogD: 3.14

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -0.90

References

1. Sun B, Liu K, Han J, Zhao LY, Su X, Lin B, Zhao DM, Cheng MS..  (2015)  Design, synthesis, and biological evaluation of amide imidazole derivatives as novel metabolic enzyme CYP26A1 inhibitors.,  23  (20): [PMID:26365710] [10.1016/j.bmc.2015.08.019]

2. Zhao L, Tian L, Sun N, Sun Y, Chen Y, Wang X, Zhao S, Su X, Zhao D, Cheng M..  (2019)  Design, synthesis, and structure-activity relationship studies of l-amino alcohol derivatives as broad-spectrum antifungal agents.,  177  [PMID:31158751] [10.1016/j.ejmech.2019.05.047]

Source

Source(1):

• Scientific Literature