ID: ALA113764

Max Phase: Preclinical

Molecular Formula: C25H27N3O4S2

Molecular Weight: 497.64

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H27N3O4S2/c26-23(29)21(15-18-10-5-2-6-11-18)27-24(30)19(14-17-8-3-1-4-9-17)20(25(31)28-32)16-34-22-12-7-13-33-22/h1-13,19-21,32H,14-16H2,(H2,26,29)(H,27,30)(H,28,31)/t19-,20+,21+/m1/s1

Standard InChI Key:  UJLOAPKMIFCFBZ-HKBOAZHASA-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: 497.64

Molecular Weight (Monoisotopic): 497.1443

AlogP: 3.03

#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: 3.45

CX LogD: 3.44

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.17

Np Likeness Score: -0.36

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