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

ID: ALA3576931

Chembl Id: CHEMBL3576931

PubChem CID: 122177333

Max Phase: Preclinical

Molecular Formula: C15H22N4O3

Molecular Weight: 306.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@@H](CCC(=O)Nc1ccccc1N1CCNCC1)C(=O)O

Standard InChI:  InChI=1S/C15H22N4O3/c16-11(15(21)22)5-6-14(20)18-12-3-1-2-4-13(12)19-9-7-17-8-10-19/h1-4,11,17H,5-10,16H2,(H,18,20)(H,21,22)/t11-/m0/s1

Standard InChI Key:  CSXZCUDFBAHFBG-NSHDSACASA-N

Alternative Forms

1. Parent:

   

   ALA3576931

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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: 306.37

Molecular Weight (Monoisotopic): 306.1692

AlogP: 0.23

#Rotatable Bonds: 6

Polar Surface Area: 107.69

Molecular Species: ZWITTERION

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.89

CX Basic pKa: 9.44

CX LogP: -2.50

CX LogD: -3.57

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.60

Np Likeness Score: -0.66

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