ID: ALA326555

Max Phase: Preclinical

Molecular Formula: C20H30N4O5S

Molecular Weight: 438.55

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)=O)C(=O)NO

Standard InChI:  InChI=1S/C20H30N4O5S/c1-12(2)8-14(15(20(28)24-29)10-30-11-17(21)25)19(27)23-16(18(22)26)9-13-6-4-3-5-7-13/h3-7,12,14-16,29H,8-11H2,1-2H3,(H2,21,25)(H2,22,26)(H,23,27)(H,24,28)/t14-,15+,16+/m1/s1

Standard InChI Key:  KUCCKIXXTYTZHG-PMPSAXMXSA-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: 438.55

Molecular Weight (Monoisotopic): 438.1937

AlogP: 0.20

#Rotatable Bonds: 13

Polar Surface Area: 164.61

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.86

CX Basic pKa:

CX LogP: 0.08

CX LogD: 0.07

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.22

Np Likeness Score: -0.28

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