ID: ALA326814

Max Phase: Preclinical

Molecular Formula: C29H32N4O5S

Molecular Weight: 548.67

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C29H32N4O5S/c30-27(34)25(17-21-12-6-2-7-13-21)31-28(35)23(16-20-10-4-1-5-11-20)24(29(36)33-38)18-39-19-26(32-37)22-14-8-3-9-15-22/h1-15,23-25,37-38H,16-19H2,(H2,30,34)(H,31,35)(H,33,36)/b32-26+/t23-,24+,25+/m1/s1

Standard InChI Key:  YEXZAEUEIDKJBS-AXPLABKQSA-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: 548.67

Molecular Weight (Monoisotopic): 548.2093

AlogP: 2.79

#Rotatable Bonds: 14

Polar Surface Area: 154.11

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.47

CX Basic pKa: 2.15

CX LogP: 3.06

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.09

Np Likeness Score: -0.19

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