ID: ALA424251

Max Phase: Preclinical

Molecular Formula: C22H29N3O4S2

Molecular Weight: 463.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSc1cccs1)C(=O)NO

Standard InChI:  InChI=1S/C22H29N3O4S2/c1-14(2)11-16(17(22(28)25-29)13-31-19-9-6-10-30-19)21(27)24-18(20(23)26)12-15-7-4-3-5-8-15/h3-10,14,16-18,29H,11-13H2,1-2H3,(H2,23,26)(H,24,27)(H,25,28)/t16-,17+,18+/m1/s1

Standard InChI Key:  ZCJSXQVUNXJVQQ-SQNIBIBYSA-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: 463.63

Molecular Weight (Monoisotopic): 463.1599

AlogP: 2.84

#Rotatable Bonds: 12

Polar Surface Area: 121.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.86

CX Basic pKa:

CX LogP: 3.05

CX LogD: 3.03

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.22

Np Likeness Score: -0.43

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