ID: ALA433197

Max Phase: Preclinical

Molecular Formula: C33H39N3O5S

Molecular Weight: 589.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSCC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO

Standard InChI:  InChI=1S/C33H39N3O5S/c1-22(2)18-27(31(38)35-29(33(40)34-3)19-23-10-6-4-7-11-23)28(32(39)36-41)20-42-21-30(37)26-16-14-25(15-17-26)24-12-8-5-9-13-24/h4-17,22,27-29,41H,18-21H2,1-3H3,(H,34,40)(H,35,38)(H,36,39)/t27-,28+,29+/m1/s1

Standard InChI Key:  SIRCLPRKMINOTL-ULNSLHSMSA-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: 589.76

Molecular Weight (Monoisotopic): 589.2610

AlogP: 4.53

#Rotatable Bonds: 15

Polar Surface Area: 124.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.86

CX Basic pKa:

CX LogP: 4.52

CX LogD: 4.50

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.12

Np Likeness Score: -0.33

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