(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-(2,2-diphenylethyl)-4-(3-pentadecylphenoxy)pyrrolidine-2-carboxamide

ID: ALA4782637

Chembl Id: CHEMBL4782637

PubChem CID: 162664761

Max Phase: Preclinical

Molecular Formula: C50H74N4O4

Molecular Weight: 795.17

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCc1cccc(O[C@H]2C[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)c1

Standard InChI:  InChI=1S/C50H74N4O4/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-27-39-28-26-33-42(34-39)58-43-35-45(54(37-43)49(57)46(50(3,4)5)53-47(55)38(2)51-6)48(56)52-36-44(40-29-22-19-23-30-40)41-31-24-20-25-32-41/h19-20,22-26,28-34,38,43-46,51H,7-18,21,27,35-37H2,1-6H3,(H,52,56)(H,53,55)/t38-,43-,45-,46+/m0/s1

Standard InChI Key:  FYMZPUFVVDFKNT-DTZJQPMISA-N

Alternative Forms

1. Parent:

   

   ALA4782637

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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: 795.17

Molecular Weight (Monoisotopic): 794.5710

AlogP: 9.76

#Rotatable Bonds: 25

Polar Surface Area: 99.77

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.30

CX Basic pKa: 8.60

CX LogP: 11.17

CX LogD: 9.95

Aromatic Rings: 3

Heavy Atoms: 58

QED Weighted: 0.07

Np Likeness Score: 0.01

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]

Source

Source(1):

• Scientific Literature