N-(tert-butoxycarbonyl)-phenylalanyl-glycine-methylketone

ID: ALA200181

Chembl Id: CHEMBL200181

PubChem CID: 11551502

Max Phase: Preclinical

Molecular Formula: C17H24N2O4

Molecular Weight: 320.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C17H24N2O4/c1-12(20)11-18-15(21)14(10-13-8-6-5-7-9-13)19-16(22)23-17(2,3)4/h5-9,14H,10-11H2,1-4H3,(H,18,21)(H,19,22)/t14-/m0/s1

Standard InChI Key:  PFTNGMXDAPTVQN-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA200181

   tert-butyl N-[(1S)-1-[(2-oxopropyl)carbamoyl]-2-phenylethyl]carbamate

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: 320.39

Molecular Weight (Monoisotopic): 320.1736

AlogP: 1.83

#Rotatable Bonds: 6

Polar Surface Area: 84.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.06

CX Basic pKa:

CX LogP: 1.79

CX LogD: 1.79

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -0.49

References

1. Löser R, Schilling K, Dimmig E, Gütschow M..  (2005)  Interaction of papain-like cysteine proteases with dipeptide-derived nitriles.,  48  (24): [PMID:16302809] [10.1021/jm050686b]

Source

Source(1):

• Scientific Literature