(S)-2-{3-[(S)-3-Carboxy-1-(1H-tetrazol-5-yl)-propyl]-ureido}-pentanedioic acid

ID: ALA3348570

Chembl Id: CHEMBL3348570

PubChem CID: 118718108

Max Phase: Preclinical

Molecular Formula: C11H16N6O7

Molecular Weight: 344.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C1N=NN=N1)C(=O)O

Standard InChI:  InChI=1S/C11H16N6O7/c18-7(19)3-1-5(9-14-16-17-15-9)12-11(24)13-6(10(22)23)2-4-8(20)21/h5-6,9H,1-4H2,(H,18,19)(H,20,21)(H,22,23)(H2,12,13,24)/t5-,6-/m0/s1

Standard InChI Key:  YRPXWXGPFVKSCR-WDSKDSINSA-N

Alternative Forms

1. Parent:

   

   ALA3348570

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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: 344.28

Molecular Weight (Monoisotopic): 344.1080

AlogP: 0.00

#Rotatable Bonds: 10

Polar Surface Area: 202.47

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.01

CX Basic pKa: ┄

CX LogP: -1.28

CX LogD: -11.16

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.37

Np Likeness Score: 0.09

References

1. Kozikowski AP, Zhang J, Nan F, Petukhov PA, Grajkowska E, Wroblewski JT, Yamamoto T, Bzdega T, Wroblewska B, Neale JH..  (2004)  Synthesis of urea-based inhibitors as active site probes of glutamate carboxypeptidase II: efficacy as analgesic agents.,  47  (7): [PMID:15027864] [10.1021/jm0306226]

Source

Source(1):

• Scientific Literature