(S)-2-amino-5-oxo-5-(2-(piperidin-1-yl)phenylamino)pentanoic acid

ID: ALA3576936

Chembl Id: CHEMBL3576936

PubChem CID: 122177338

Max Phase: Preclinical

Molecular Formula: C16H23N3O3

Molecular Weight: 305.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@@H](CCC(=O)Nc1ccccc1N1CCCCC1)C(=O)O

Standard InChI:  InChI=1S/C16H23N3O3/c17-12(16(21)22)8-9-15(20)18-13-6-2-3-7-14(13)19-10-4-1-5-11-19/h2-3,6-7,12H,1,4-5,8-11,17H2,(H,18,20)(H,21,22)/t12-/m0/s1

Standard InChI Key:  DHMUXGPNTDKPGX-LBPRGKRZSA-N

Alternative Forms

1. Parent:

   

   ALA3576936

   ---

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: 305.38

Molecular Weight (Monoisotopic): 305.1739

AlogP: 1.81

#Rotatable Bonds: 6

Polar Surface Area: 95.66

Molecular Species: ZWITTERION

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.88

CX Basic pKa: 9.31

CX LogP: -0.80

CX LogD: -0.81

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -0.74

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