(R)-(S)-2-Benzamido-3-phenylpropyl 2-(4-methylphenylsulfonamido)-3-phenyl propanoate

ID: ALA3764441

Chembl Id: CHEMBL3764441

PubChem CID: 127042914

Max Phase: Preclinical

Molecular Formula: C32H32N2O5S

Molecular Weight: 556.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)OC[C@H](Cc2ccccc2)NC(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C32H32N2O5S/c1-24-17-19-29(20-18-24)40(37,38)34-30(22-26-13-7-3-8-14-26)32(36)39-23-28(21-25-11-5-2-6-12-25)33-31(35)27-15-9-4-10-16-27/h2-20,28,30,34H,21-23H2,1H3,(H,33,35)/t28-,30+/m0/s1

Standard InChI Key:  PQGQSXWCBNEDIX-MFMCTBQISA-N

Alternative Forms

1. Parent:

   

   ALA3764441

   ---

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: 556.68

Molecular Weight (Monoisotopic): 556.2032

AlogP: 4.47

#Rotatable Bonds: 12

Polar Surface Area: 101.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.36

CX Basic pKa:

CX LogP: 6.11

CX LogD: 6.11

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -0.60

References

1. Liu Q, Li W, Sheng L, Zou C, Sun H, Zhang C, Liu Y, Shi J, Ma E, Yuan L..  (2016)  Design, synthesis and biological evaluation of novel asperphenamate derivatives.,  110  [PMID:26807546] [10.1016/j.ejmech.2016.01.020]

Source

Source(1):

• Scientific Literature