ID: ALA106444

Max Phase: Preclinical

Molecular Formula: C24H25N3O6

Molecular Weight: 451.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H25N3O6/c25-22(30)20(12-14-4-2-1-3-5-14)26-23(31)19(21(29)24(32)27-33)11-15-6-7-16-8-9-18(28)13-17(16)10-15/h1-10,13,19-21,28-29,33H,11-12H2,(H2,25,30)(H,26,31)(H,27,32)/t19-,20+,21+/m1/s1

Standard InChI Key:  GXDQZYLNUJTFNI-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: 451.48

Molecular Weight (Monoisotopic): 451.1743

AlogP: 0.78

#Rotatable Bonds: 9

Polar Surface Area: 161.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.58

CX Basic pKa:

CX LogP: 1.20

CX LogD: 1.17

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.21

Np Likeness Score: 0.35

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