(2S)-4-methyl-2-[(6S,7S)-5-oxo-7-phenyl-6-[[(2S)-3-phenyl-2-sulfanyl-propanoyl]amino]-1,4-oxazepan-4-yl]pentanoic acid

ID: ALA5266415

Max Phase: Preclinical

Molecular Formula: C26H32N2O5S

Molecular Weight: 484.62

Names and Identifiers

Canonical SMILES:  CC(C)C[C@@H](C(=O)O)N1CCO[C@@H](c2ccccc2)[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O

Standard InChI:  InChI=1S/C26H32N2O5S/c1-17(2)15-20(26(31)32)28-13-14-33-23(19-11-7-4-8-12-19)22(25(28)30)27-24(29)21(34)16-18-9-5-3-6-10-18/h3-12,17,20-23,34H,13-16H2,1-2H3,(H,27,29)(H,31,32)/t20-,21-,22-,23-/m0/s1

Standard InChI Key:  IUBISCMSFNLVRV-MLCQCVOFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5266415

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 484.62

Molecular Weight (Monoisotopic): 484.2032

AlogP: 3.11

#Rotatable Bonds: 9

Polar Surface Area: 95.94

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.87

CX Basic pKa: ┄

CX LogP: 3.84

CX LogD: 0.61

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: 0.09

References

1. Van der Poorten O, Knuhtsen A, Sejer Pedersen D, Ballet S, Tourwé D..  (2016)  Side Chain Cyclized Aromatic Amino Acids: Great Tools as Local Constraints in Peptide and Peptidomimetic Design.,  59  (24): [PMID:27690430] [10.1021/acs.jmedchem.6b01029]

Source

Source(1):

• Scientific Literature