ID: ALA116435

Max Phase: Preclinical

Molecular Formula: C26H34N4O5S

Molecular Weight: 514.65

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)c1ccccc1)C(=O)NO

Standard InChI:  InChI=1S/C26H34N4O5S/c1-17(2)13-20(25(32)28-22(24(27)31)14-18-9-5-3-6-10-18)21(26(33)30-35)15-36-16-23(29-34)19-11-7-4-8-12-19/h3-12,17,20-22,34-35H,13-16H2,1-2H3,(H2,27,31)(H,28,32)(H,30,33)/b29-23-/t20-,21+,22+/m1/s1

Standard InChI Key:  ASJSXGQYBOTJQX-AMIWDGMXSA-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: 514.65

Molecular Weight (Monoisotopic): 514.2250

AlogP: 2.59

#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: 6.45

CX Basic pKa: 2.30

CX LogP: 2.65

CX LogD: 1.66

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.11

Np Likeness Score: -0.23

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