ID: ALA325583

Max Phase: Preclinical

Molecular Formula: C24H27N3O7

Molecular Weight: 469.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cc2cccc(OC)c2o1)[C@H](O)C(=O)NO

Standard InChI:  InChI=1S/C24H27N3O7/c1-25-23(30)18(11-14-7-4-3-5-8-14)26-22(29)17(20(28)24(31)27-32)13-16-12-15-9-6-10-19(33-2)21(15)34-16/h3-10,12,17-18,20,28,32H,11,13H2,1-2H3,(H,25,30)(H,26,29)(H,27,31)/t17-,18+,20+/m1/s1

Standard InChI Key:  ZDPNKPUXGCAVBT-HBFSDRIKSA-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: 469.49

Molecular Weight (Monoisotopic): 469.1849

AlogP: 0.94

#Rotatable Bonds: 10

Polar Surface Area: 150.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.61

CX Basic pKa:

CX LogP: 0.50

CX LogD: 0.47

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.22

Np Likeness Score: 0.14

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