ID: ALA69531

Max Phase: Preclinical

Molecular Formula: C9H11N3O3

Molecular Weight: 209.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C9H11N3O3/c1-6(10)9(13)11-7-2-4-8(5-3-7)12(14)15/h2-6H,10H2,1H3,(H,11,13)/t6-/m0/s1

Standard InChI Key:  PXFUDSMGEYRNNC-LURJTMIESA-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: 209.21

Molecular Weight (Monoisotopic): 209.0800

AlogP: 0.88

#Rotatable Bonds: 3

Polar Surface Area: 98.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.41

CX Basic pKa: 8.23

CX LogP: 0.80

CX LogD: -0.09

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.57

Np Likeness Score: -1.65

References

1. Yuan W, Munoz B, Wong CH, Haeggström JZ, Wetterholm A, Samuelsson B..  (1993)  Development of selective tight-binding inhibitors of leukotriene A4 hydrolase.,  36  (2): [PMID:8423594] [10.1021/jm00054a004]

2. Yuan W, Zhong Z, Wong C, Haeggstrom JZ, Wetterholm A, Samuelsson B.  (1991)  Probing the inhibition of leukotriene A4 hydrolase based on its aminopeptidase activity,  1  (10): [10.1016/S0960-894X(01)80464-9]

3. Terada T, Sawada K, Irie M, Saito H, Hashimoto Y, Inui K..  (2000)  Structural requirements for determining the substrate affinity of peptide transporters PEPT1 and PEPT2.,  440  (1): [PMID:11007306] [10.1007/s004240000339]

Source

Source(2):

• Scientific Literature
• TP-search Transporter Database