N1,N1-diethyl-N3-((2S,3R)-3-hydroxy-4-(2-(3-methoxyphenyl)propan-2-ylamino)-1-phenylbutan-2-yl)-5-(piperidin-1-yl)isophthalamide

ID: ALA4475791

Chembl Id: CHEMBL4475791

PubChem CID: 155537831

Max Phase: Preclinical

Molecular Formula: C37H50N4O4

Molecular Weight: 614.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCC2)c1

Standard InChI:  InChI=1S/C37H50N4O4/c1-6-40(7-2)36(44)29-22-28(23-31(24-29)41-19-12-9-13-20-41)35(43)39-33(21-27-15-10-8-11-16-27)34(42)26-38-37(3,4)30-17-14-18-32(25-30)45-5/h8,10-11,14-18,22-25,33-34,38,42H,6-7,9,12-13,19-21,26H2,1-5H3,(H,39,43)/t33-,34+/m0/s1

Standard InChI Key:  KXZKVZPYBMCFET-SZAHLOSFSA-N

Alternative Forms

1. Parent:

   

   ALA4475791

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 614.83

Molecular Weight (Monoisotopic): 614.3832

AlogP: 5.39

#Rotatable Bonds: 14

Polar Surface Area: 94.14

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.85

CX LogP: 5.36

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.23

Np Likeness Score: -0.91

References

1. Zogota R, Kinena L, Withers-Martinez C, Blackman MJ, Bobrovs R, Pantelejevs T, Kanepe-Lapsa I, Ozola V, Jaudzems K, Suna E, Jirgensons A..  (2019)  Peptidomimetic plasmepsin inhibitors with potent anti-malarial activity and selectivity against cathepsin D.,  163  [PMID:30529637] [10.1016/j.ejmech.2018.11.068]

Source

Source(1):

• Scientific Literature