(S)-5-(2-(1H-benzo[d]imidazol-2-yl)phenylamino)-2-amino-5-oxopentanoic acid

ID: ALA3576938

Chembl Id: CHEMBL3576938

PubChem CID: 122177340

Max Phase: Preclinical

Molecular Formula: C18H18N4O3

Molecular Weight: 338.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N[C@@H](CCC(=O)Nc1ccccc1-c1nc2ccccc2[nH]1)C(=O)O

Standard InChI:  InChI=1S/C18H18N4O3/c19-12(18(24)25)9-10-16(23)20-13-6-2-1-5-11(13)17-21-14-7-3-4-8-15(14)22-17/h1-8,12H,9-10,19H2,(H,20,23)(H,21,22)(H,24,25)/t12-/m0/s1

Standard InChI Key:  JCEGBDGPLVFEID-LBPRGKRZSA-N

Alternative Forms

1. Parent:

   

   ALA3576938

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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: 338.37

Molecular Weight (Monoisotopic): 338.1379

AlogP: 2.36

#Rotatable Bonds: 6

Polar Surface Area: 121.10

Molecular Species: ZWITTERION

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.94

CX Basic pKa: 9.31

CX LogP: -0.45

CX LogD: -0.46

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: -0.68

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