ID: ALA110546

Max Phase: Preclinical

Molecular Formula: C24H24FN3O5

Molecular Weight: 453.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccc(F)cc2c1)[C@H](O)C(=O)NO

Standard InChI:  InChI=1S/C24H24FN3O5/c25-18-9-8-16-7-6-15(10-17(16)13-18)11-19(21(29)24(32)28-33)23(31)27-20(22(26)30)12-14-4-2-1-3-5-14/h1-10,13,19-21,29,33H,11-12H2,(H2,26,30)(H,27,31)(H,28,32)/t19-,20+,21+/m1/s1

Standard InChI Key:  GNPAIDLIYRBNSS-HKBOAZHASA-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: 453.47

Molecular Weight (Monoisotopic): 453.1700

AlogP: 1.22

#Rotatable Bonds: 9

Polar Surface Area: 141.75

Molecular Species: NEUTRAL

HBA: 5

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: 1.64

CX LogD: 1.62

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.24

Np Likeness Score: -0.16

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