(S)-N-(1-(5-(4-(3,4-dichlorophenethoxy)benzyl)-1,2,4-oxadiazol-3-yl)-6-amino-1-oxohexan-2-yl)-3,4-difluorobenzamide hydrochloride

ID: ALA536972

Chembl Id: CHEMBL536972

PubChem CID: 44412781

Max Phase: Preclinical

Molecular Formula: C30H29Cl3F2N4O4

Molecular Weight: 617.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.NCCCC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1

Standard InChI:  InChI=1S/C30H28Cl2F2N4O4.ClH/c31-22-10-6-19(15-23(22)32)12-14-41-21-8-4-18(5-9-21)16-27-37-29(38-42-27)28(39)26(3-1-2-13-35)36-30(40)20-7-11-24(33)25(34)17-20;/h4-11,15,17,26H,1-3,12-14,16,35H2,(H,36,40);1H/t26-;/m0./s1

Standard InChI Key:  OQXHDVFOGPLGCK-SNYZSRNZSA-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

Calculated Properties

Molecular Weight: 617.48

Molecular Weight (Monoisotopic): 616.1456

AlogP: 5.98

#Rotatable Bonds: 14

Polar Surface Area: 120.34

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.01

CX LogP: 6.25

CX LogD: 3.74

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.13

Np Likeness Score: -1.08

References

1. Palmer JT, Rydzewski RM, Mendonca RV, Sperandio D, Spencer JR, Hirschbein BL, Lohman J, Beltman J, Nguyen M, Liu L..  (2006)  Design and synthesis of selective keto-1,2,4-oxadiazole-based tryptase inhibitors.,  16  (13): [PMID:16644215] [10.1016/j.bmcl.2006.04.013]

Source

Source(1):

• Scientific Literature