ID: ALA324564

Max Phase: Preclinical

Molecular Formula: C27H35N3O5S

Molecular Weight: 513.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSCC(=O)c1ccccc1)C(=O)NO

Standard InChI:  InChI=1S/C27H35N3O5S/c1-18(2)14-21(25(32)29-23(27(34)28-3)15-19-10-6-4-7-11-19)22(26(33)30-35)16-36-17-24(31)20-12-8-5-9-13-20/h4-13,18,21-23,35H,14-17H2,1-3H3,(H,28,34)(H,29,32)(H,30,33)/t21-,22+,23+/m1/s1

Standard InChI Key:  BJKPLGBHQFGDAZ-VJBWXMMDSA-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: 513.66

Molecular Weight (Monoisotopic): 513.2297

AlogP: 2.86

#Rotatable Bonds: 14

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: 2.87

CX LogD: 2.85

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.17

Np Likeness Score: -0.31

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