ID: ALA4098554

Max Phase: Preclinical

Molecular Formula: C12H15ClN2O4

Molecular Weight: 250.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccccc2[N+](=O)[O-])CN1

Standard InChI:  InChI=1S/C12H14N2O4.ClH/c15-12(16)10-6-8(7-13-10)5-9-3-1-2-4-11(9)14(17)18;/h1-4,8,10,13H,5-7H2,(H,15,16);1H/t8-,10+;/m1./s1

Standard InChI Key:  KAZGTSFNVQSTNN-SCYNACPDSA-N

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

Properties

Molecular Weight: 250.25

Molecular Weight (Monoisotopic): 250.0954

AlogP: 1.20

#Rotatable Bonds: 4

Polar Surface Area: 92.47

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.16

CX Basic pKa: 11.36

CX LogP: -0.69

CX LogD: -0.69

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.62

Np Likeness Score: -0.16

References

1. Singh K, Tanui R, Gameiro A, Eisenberg G, Colas C, Schlessinger A, Grewer C..  (2017)  Structure activity relationships of benzylproline-derived inhibitors of the glutamine transporter ASCT2.,  27  (3): [PMID:28057420] [10.1016/j.bmcl.2016.12.063]

Source

Source(1):

• Scientific Literature