ID: ALA326148

Max Phase: Preclinical

Molecular Formula: C26H33ClN4O5S

Molecular Weight: 549.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSC/C(=N/O)c1ccc(Cl)cc1)C(=O)NO

Standard InChI:  InChI=1S/C26H33ClN4O5S/c1-16(2)12-20(25(33)29-22(24(28)32)13-17-6-4-3-5-7-17)21(26(34)31-36)14-37-15-23(30-35)18-8-10-19(27)11-9-18/h3-11,16,20-22,35-36H,12-15H2,1-2H3,(H2,28,32)(H,29,33)(H,31,34)/b30-23-/t20-,21+,22+/m1/s1

Standard InChI Key:  FOZOSRMLPGDMBZ-WOGVISRHSA-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: 549.09

Molecular Weight (Monoisotopic): 548.1860

AlogP: 3.25

#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: 6.03

CX Basic pKa: 1.90

CX LogP: 3.26

CX LogD: 1.90

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.11

Np Likeness Score: -0.42

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