(S)-3-(2-(benzyloxycarbonylamino)-3-phenylpropanamido)-2-oxopropyl 4-methoxybenzoate

ID: ALA1221747

PubChem CID: 643622

Max Phase: Preclinical

Molecular Formula: C28H28N2O7

Molecular Weight: 504.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)OCC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1

Standard InChI:  InChI=1S/C28H28N2O7/c1-35-24-14-12-22(13-15-24)27(33)36-19-23(31)17-29-26(32)25(16-20-8-4-2-5-9-20)30-28(34)37-18-21-10-6-3-7-11-21/h2-15,25H,16-19H2,1H3,(H,29,32)(H,30,34)/t25-/m0/s1

Standard InChI Key:  CLDOAGSYVOYMSM-VWLOTQADSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1221747

   [2-oxo-3-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propyl] 4-methoxybenzoate

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: 504.54

Molecular Weight (Monoisotopic): 504.1897

AlogP: 3.08

#Rotatable Bonds: 12

Polar Surface Area: 120.03

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.45

CX Basic pKa: ┄

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: -0.33

References

1. Kato D, Boatright KM, Berger AB, Nazif T, Blum G, Ryan C, Chehade KA, Salvesen GS, Bogyo M..  (2005)  Activity-based probes that target diverse cysteine protease families.,  1  (1): [PMID:16407991] [10.1038/nchembio707]

Source

Source(1):

• Scientific Literature