ID: ALA2112477

Max Phase: Preclinical

Molecular Formula: C21H31N3O5

Molecular Weight: 405.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)[C@H](NC(=O)C(C[C@H]1CCc2ccccc2C1)[C@H](O)C(=O)NO)C(N)=O

Standard InChI:  InChI=1S/C21H31N3O5/c1-21(2,3)17(18(22)26)23-19(27)15(16(25)20(28)24-29)11-12-8-9-13-6-4-5-7-14(13)10-12/h4-7,12,15-17,25,29H,8-11H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t12-,15?,16-,17+/m0/s1

Standard InChI Key:  XJXBTXINGWHTHD-RJCAOGMDSA-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: 405.50

Molecular Weight (Monoisotopic): 405.2264

AlogP: 0.68

#Rotatable Bonds: 7

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: 1.35

CX LogD: 1.32

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.33

Np Likeness Score: 0.43

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