ID: ALA322050

Max Phase: Preclinical

Molecular Formula: C22H23N3O5S

Molecular Weight: 441.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc2ccccc2s1)[C@H](O)C(=O)NO

Standard InChI:  InChI=1S/C22H23N3O5S/c23-20(27)17(10-13-6-2-1-3-7-13)24-21(28)16(19(26)22(29)25-30)12-15-11-14-8-4-5-9-18(14)31-15/h1-9,11,16-17,19,26,30H,10,12H2,(H2,23,27)(H,24,28)(H,25,29)/t16-,17+,19+/m1/s1

Standard InChI Key:  YYBJSJBMMZVDPB-AOIWGVFYSA-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: 441.51

Molecular Weight (Monoisotopic): 441.1358

AlogP: 1.14

#Rotatable Bonds: 9

Polar Surface Area: 141.75

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.61

CX Basic pKa:

CX LogP: 1.52

CX LogD: 1.49

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.25

Np Likeness Score: -0.40

References

1. Bailey S, Bolognese B, Faller A, Louis-Flamberg P, MacPherson DT, Mayer RJ, Marshall LA, Milner PH, Mistry J, Smith DG, Ward JG..  (1999)  Selective inhibition of low affinity IgE receptor (CD23) processing: P1' bicyclomethyl substituents.,  9  (21): [PMID:10560745] [10.1016/s0960-894x(99)00552-1]

Source

Source(1):

• Scientific Literature