(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-2-(2-octadecylsulfanylethylamino)-2-oxo-1-[(4-phenylphenyl)methyl]ethyl]-4-phenoxy-pyrrolidine-2-carboxamide

ID: ALA4749062

Chembl Id: CHEMBL4749062

PubChem CID: 162649932

Max Phase: Preclinical

Molecular Formula: C56H85N5O5S

Molecular Weight: 940.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCCSCCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C

Standard InChI:  InChI=1S/C56H85N5O5S/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-38-67-39-37-58-53(63)49(40-44-33-35-46(36-34-44)45-29-24-22-25-30-45)59-54(64)50-41-48(66-47-31-26-23-27-32-47)42-61(50)55(65)51(56(3,4)5)60-52(62)43(2)57-6/h22-27,29-36,43,48-51,57H,7-21,28,37-42H2,1-6H3,(H,58,63)(H,59,64)(H,60,62)/t43-,48-,49-,50-,51+/m0/s1

Standard InChI Key:  KYYKNDRZLIFWJI-SUICRGQYSA-N

Alternative Forms

1. Parent:

   

   ALA4749062

   ---

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: 940.39

Molecular Weight (Monoisotopic): 939.6271

AlogP: 10.68

#Rotatable Bonds: 32

Polar Surface Area: 128.87

Molecular Species: BASE

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.08

CX Basic pKa: 8.60

CX LogP: 11.93

CX LogD: 10.70

Aromatic Rings: 3

Heavy Atoms: 67

QED Weighted: 0.05

Np Likeness Score: -0.11

References

1. Micewicz ED,Nguyen C,Micewicz A,Waring AJ,McBride WH,Ruchala P.  (2019)  Position of lipidation influences anticancer activity of Smac analogs.,  29  (13): [PMID:31047753] [10.1016/j.bmcl.2019.04.041]

2. Li Petri G, Di Martino S, De Rosa M..  (2022)  Peptidomimetics: An Overview of Recent Medicinal Chemistry Efforts toward the Discovery of Novel Small Molecule Inhibitors.,  65  (11.0): [PMID:35604326] [10.1021/acs.jmedchem.2c00123]

Source

Source(1):

• Scientific Literature