ID: ALA96654

Max Phase: Preclinical

Molecular Formula: C24H31N3O4

Molecular Weight: 425.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1

Standard InChI:  InChI=1S/C24H31N3O4/c1-17(2)13-20(15-22(28)27-31)23(29)26-21(14-18-9-5-3-6-10-18)24(30)25-16-19-11-7-4-8-12-19/h3-12,17,20-21,31H,13-16H2,1-2H3,(H,25,30)(H,26,29)(H,27,28)/t20-,21+/m1/s1

Standard InChI Key:  RZIOSGXPNNBJBD-RTWAWAEBSA-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: 425.53

Molecular Weight (Monoisotopic): 425.2315

AlogP: 2.59

#Rotatable Bonds: 11

Polar Surface Area: 107.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.90

CX Basic pKa:

CX LogP: 2.77

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: -0.16

References

1. Bailey S, Bolognese B, Buckle DR, Faller A, Jackson S, Louis-Flamberg P, McCord M, Mayer RJ, Marshall LA, Smith DG..  (1998)  Hydroxamate-based inhibitors of low affinity IgE receptor (CD23) processing.,  8  (1): [PMID:9871622] [10.1016/s0960-894x(97)10148-2]

2. Bailey S, Bolognese B, Buckle DR, Faller A, Jackson S, Louis-Flamberg P, McCord M, Mayer RJ, Marshall LA, Smith DG..  (1998)  Selective inhibition of low affinity IgE receptor (CD23) processing.,  8  (1): [PMID:9871623] [10.1016/s0960-894x(97)10149-4]

Source

Source(1):

• Scientific Literature