ID: ALA115046

Max Phase: Preclinical

Molecular Formula: C30H34N4O5S

Molecular Weight: 562.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO/N=C(\CSC[C@H](C(=O)NO)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)c1ccccc1

Standard InChI:  InChI=1S/C30H34N4O5S/c1-39-34-27(23-15-9-4-10-16-23)20-40-19-25(30(37)33-38)24(17-21-11-5-2-6-12-21)29(36)32-26(28(31)35)18-22-13-7-3-8-14-22/h2-16,24-26,38H,17-20H2,1H3,(H2,31,35)(H,32,36)(H,33,37)/b34-27+/t24-,25+,26+/m1/s1

Standard InChI Key:  IXVYIEAWYBKISS-NLYMVMGLSA-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: 562.69

Molecular Weight (Monoisotopic): 562.2250

AlogP: 2.96

#Rotatable Bonds: 15

Polar Surface Area: 143.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.86

CX Basic pKa: 3.02

CX LogP: 3.43

CX LogD: 3.42

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.13

Np Likeness Score: -0.19

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