ID: ALA116506

Max Phase: Preclinical

Molecular Formula: C28H38N4O5S

Molecular Weight: 542.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSC/C(=N/OC)c1ccccc1)C(=O)NO

Standard InChI:  InChI=1S/C28H38N4O5S/c1-19(2)15-22(26(33)30-24(28(35)29-3)16-20-11-7-5-8-12-20)23(27(34)31-36)17-38-18-25(32-37-4)21-13-9-6-10-14-21/h5-14,19,22-24,36H,15-18H2,1-4H3,(H,29,35)(H,30,33)(H,31,34)/b32-25-/t22-,23+,24+/m1/s1

Standard InChI Key:  JTEYGOJHIIFEAF-ZTCHZYFESA-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: 542.70

Molecular Weight (Monoisotopic): 542.2563

AlogP: 3.03

#Rotatable Bonds: 15

Polar Surface Area: 129.12

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.86

CX Basic pKa: 3.16

CX LogP: 3.26

CX LogD: 3.24

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.16

Np Likeness Score: -0.25

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