ID: ALA324723

Max Phase: Preclinical

Molecular Formula: C18H27N3O4S

Molecular Weight: 381.50

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H27N3O4S/c1-11(2)8-13(14(10-26)18(24)21-25)17(23)20-15(16(19)22)9-12-6-4-3-5-7-12/h3-7,11,13-15,25-26H,8-10H2,1-2H3,(H2,19,22)(H,20,23)(H,21,24)/t13-,14+,15+/m1/s1

Standard InChI Key:  LTWYSAHDLPXJRF-ILXRZTDVSA-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: 381.50

Molecular Weight (Monoisotopic): 381.1722

AlogP: 0.91

#Rotatable Bonds: 10

Polar Surface Area: 121.52

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.83

CX Basic pKa:

CX LogP: 1.34

CX LogD: 1.32

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.23

Np Likeness Score: -0.02

References

1. 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