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

ID: ALA539088

Chembl Id: CHEMBL539088

PubChem CID: 16007062

Max Phase: Preclinical

Molecular Formula: C30H30Cl3FN4O4

Molecular Weight: 599.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.NCCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1

Standard InChI:  InChI=1S/C30H29Cl2FN4O4.ClH/c31-24-13-6-20(17-25(24)32)14-16-40-23-11-4-19(5-12-23)18-27-36-29(37-41-27)28(38)26(3-1-2-15-34)35-30(39)21-7-9-22(33)10-8-21;/h4-13,17,26H,1-3,14-16,18,34H2,(H,35,39);1H/t26-;/m0./s1

Standard InChI Key:  MDNFGYZWOYCKLC-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: 599.49

Molecular Weight (Monoisotopic): 598.1550

AlogP: 5.84

#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: 6.10

CX LogD: 3.59

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.14

Np Likeness Score: -0.91

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