ID: ALA115674

Max Phase: Preclinical

Molecular Formula: C21H25N3O4

Molecular Weight: 383.45

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H25N3O4/c1-22-21(27)18(13-16-10-6-3-7-11-16)23-20(26)17(14-19(25)24-28)12-15-8-4-2-5-9-15/h2-11,17-18,28H,12-14H2,1H3,(H,22,27)(H,23,26)(H,24,25)/t17-,18+/m1/s1

Standard InChI Key:  YXRSYBNPLAYDHS-MSOLQXFVSA-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: 383.45

Molecular Weight (Monoisotopic): 383.1845

AlogP: 1.21

#Rotatable Bonds: 9

Polar Surface Area: 107.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.90

CX Basic pKa:

CX LogP: 1.45

CX LogD: 1.44

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -0.08

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