ID: ALA324295

Max Phase: Preclinical

Molecular Formula: C20H28N4O4S

Molecular Weight: 420.54

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H28N4O4S/c1-13(2)10-15(16(20(27)24-28)12-29-9-8-21)19(26)23-17(18(22)25)11-14-6-4-3-5-7-14/h3-7,13,15-17,28H,9-12H2,1-2H3,(H2,22,25)(H,23,26)(H,24,27)/t15-,16+,17+/m1/s1

Standard InChI Key:  FFXXPNZFDBREQS-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: 420.54

Molecular Weight (Monoisotopic): 420.1831

AlogP: 1.24

#Rotatable Bonds: 12

Polar Surface Area: 145.31

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.86

CX Basic pKa:

CX LogP: 0.95

CX LogD: 0.93

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.23

Np Likeness Score: -0.40

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