ID: ALA357298

Max Phase: Preclinical

Molecular Formula: C9H11N5O

Molecular Weight: 205.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)N/N=C/c1cccc(C(N)=O)c1

Standard InChI:  InChI=1S/C9H11N5O/c10-8(15)7-3-1-2-6(4-7)5-13-14-9(11)12/h1-5H,(H2,10,15)(H4,11,12,14)/b13-5+

Standard InChI Key:  TZADBWLTGCWGKB-WLRTZDKTSA-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: 205.22

Molecular Weight (Monoisotopic): 205.0964

AlogP: -0.40

#Rotatable Bonds: 3

Polar Surface Area: 117.35

Molecular Species: NEUTRAL

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.26

CX LogP: -0.18

CX LogD: -1.09

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.31

Np Likeness Score: -1.32

References

1. Stanek J, Caravatti G, Capraro HG, Furet P, Mett H, Schneider P, Regenass U..  (1993)  S-adenosylmethionine decarboxylase inhibitors: new aryl and heteroaryl analogues of methylglyoxal bis(guanylhydrazone).,  36  (1): [PMID:8421290] [10.1021/jm00053a007]

Source

Source(1):

• Scientific Literature