ID: ALA323228

Max Phase: Preclinical

Molecular Formula: C20H26N4O5

Molecular Weight: 402.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)[C@H](NC(=O)[C@H](Cc1cnc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O

Standard InChI:  InChI=1S/C20H26N4O5/c1-20(2,3)16(17(21)26)23-18(27)13(15(25)19(28)24-29)9-11-8-12-6-4-5-7-14(12)22-10-11/h4-8,10,13,15-16,25,29H,9H2,1-3H3,(H2,21,26)(H,23,27)(H,24,28)/t13-,15+,16-/m1/s1

Standard InChI Key:  IJCQDLHWIZVIEL-VNQPRFMTSA-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: 402.45

Molecular Weight (Monoisotopic): 402.1903

AlogP: 0.28

#Rotatable Bonds: 7

Polar Surface Area: 154.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.61

CX Basic pKa: 4.30

CX LogP: 0.28

CX LogD: 0.25

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.33

Np Likeness Score: 0.06

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