ID: ALA440712

Max Phase: Preclinical

Molecular Formula: C20H29N3O5S

Molecular Weight: 423.54

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H29N3O5S/c1-12(2)9-15(16(20(27)23-28)11-29-13(3)24)19(26)22-17(18(21)25)10-14-7-5-4-6-8-14/h4-8,12,15-17,28H,9-11H2,1-3H3,(H2,21,25)(H,22,26)(H,23,27)/t15-,16+,17+/m1/s1

Standard InChI Key:  YETFNSJPTTYKAT-IKGGRYGDSA-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: 423.54

Molecular Weight (Monoisotopic): 423.1828

AlogP: 1.26

#Rotatable Bonds: 11

Polar Surface Area: 138.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.86

CX Basic pKa:

CX LogP: 1.18

CX LogD: 1.16

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.31

Np Likeness Score: 0.03

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