ID: ALA118054

Max Phase: Preclinical

Molecular Formula: C21H31N3O6S

Molecular Weight: 453.56

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H31N3O6S/c1-13(2)9-15(16(21(28)24-29)11-31-12-18(25)30-3)20(27)23-17(19(22)26)10-14-7-5-4-6-8-14/h4-8,13,15-17,29H,9-12H2,1-3H3,(H2,22,26)(H,23,27)(H,24,28)/t15-,16+,17+/m1/s1

Standard InChI Key:  IVOXSWZULKZVHW-IKGGRYGDSA-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: 453.56

Molecular Weight (Monoisotopic): 453.1934

AlogP: 0.89

#Rotatable Bonds: 13

Polar Surface Area: 147.82

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.86

CX Basic pKa:

CX LogP: 1.04

CX LogD: 1.02

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.20

Np Likeness Score: -0.20

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