(S)-2-amino-5-(2-benzylphenylamino)-5-oxopentanoic acid

ID: ALA3576926

Chembl Id: CHEMBL3576926

PubChem CID: 122177328

Max Phase: Preclinical

Molecular Formula: C18H20N2O3

Molecular Weight: 312.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@@H](CCC(=O)Nc1ccccc1Cc1ccccc1)C(=O)O

Standard InChI:  InChI=1S/C18H20N2O3/c19-15(18(22)23)10-11-17(21)20-16-9-5-4-8-14(16)12-13-6-2-1-3-7-13/h1-9,15H,10-12,19H2,(H,20,21)(H,22,23)/t15-/m0/s1

Standard InChI Key:  MZRVYQGPXFKOOH-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA3576926

   ---

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: 312.37

Molecular Weight (Monoisotopic): 312.1474

AlogP: 2.41

#Rotatable Bonds: 7

Polar Surface Area: 92.42

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.05

CX Basic pKa: 9.31

CX LogP: 0.33

CX LogD: 0.33

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -0.28

References

1. Schulte ML, Dawson ES, Saleh SA, Cuthbertson ML, Manning HC..  (2015)  2-Substituted Nγ-glutamylanilides as novel probes of ASCT2 with improved potency.,  25  (1): [PMID:25435145] [10.1016/j.bmcl.2014.10.098]

Source

Source(1):

• Scientific Literature