ID: ALA94155

Max Phase: Preclinical

Molecular Formula: C27H29N3O4

Molecular Weight: 459.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO

Standard InChI:  InChI=1S/C27H29N3O4/c31-25(30-34)18-23(16-20-10-4-1-5-11-20)26(32)29-24(17-21-12-6-2-7-13-21)27(33)28-19-22-14-8-3-9-15-22/h1-15,23-24,34H,16-19H2,(H,28,33)(H,29,32)(H,30,31)/t23-,24+/m1/s1

Standard InChI Key:  QLLHBFHVPQQFRB-RPWUZVMVSA-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: 459.55

Molecular Weight (Monoisotopic): 459.2158

AlogP: 2.78

#Rotatable Bonds: 11

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: 3.17

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: -0.24

References

1. Bailey S, Bolognese B, Buckle DR, Faller A, Jackson S, Louis-Flamberg P, McCord M, Mayer RJ, Marshall LA, Smith DG..  (1998)  Hydroxamate-based inhibitors of low affinity IgE receptor (CD23) processing.,  8  (1): [PMID:9871622] [10.1016/s0960-894x(97)10148-2]

2. 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