ID: ALA320798

Max Phase: Preclinical

Molecular Formula: C27H35N3O6S

Molecular Weight: 529.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccccc1C(=O)OC)C(=O)NO

Standard InChI:  InChI=1S/C27H35N3O6S/c1-17(2)14-20(24(31)29-22(26(33)28-3)15-18-10-6-5-7-11-18)21(25(32)30-35)16-37-23-13-9-8-12-19(23)27(34)36-4/h5-13,17,20-22,35H,14-16H2,1-4H3,(H,28,33)(H,29,31)(H,30,32)/t20-,21+,22+/m1/s1

Standard InChI Key:  WBTHKLMTSOWADI-FSSWDIPSSA-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: 529.66

Molecular Weight (Monoisotopic): 529.2247

AlogP: 2.82

#Rotatable Bonds: 13

Polar Surface Area: 133.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.86

CX Basic pKa:

CX LogP: 3.33

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: -0.35

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