ID: ALA176910

Max Phase: Preclinical

Molecular Formula: C6H9N5O2

Molecular Weight: 183.17

Molecule Type: Small molecule

Representations

Synonyms (1): LY-301900
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(O)[C@H]1C[C@H](c2nnn[nH]2)CN1

Standard InChI:  InChI=1S/C6H9N5O2/c12-6(13)4-1-3(2-7-4)5-8-10-11-9-5/h3-4,7H,1-2H2,(H,12,13)(H,8,9,10,11)/t3-,4+/m0/s1

Standard InChI Key:  HSRDJXXZFCRIMY-IUYQGCFVSA-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: 183.17

Molecular Weight (Monoisotopic): 183.0756

AlogP: -1.27

#Rotatable Bonds: 2

Polar Surface Area: 103.79

Molecular Species: ZWITTERION

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.02

CX Basic pKa: 11.18

CX LogP: -3.66

CX LogD: -5.22

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.53

Np Likeness Score: -0.38

References

1. Monn JA, Valli MJ, True RA, Schoepp DD, Leander J, Lodge D.  (1993)  Synthesis and pharmacological characterization of l-trans-4-tetrazolylproline (ly300020): A novel systemically-active ampa receptor agonist,  3  (1): [10.1016/S0960-894X(00)80099-2]

Source

Source(1):

• Scientific Literature