N-(7-Fluoro-4-methyl-quinazolin-2-yl)-guanidine

ID: ALA4080413

Chembl Id: CHEMBL4080413

PubChem CID: 137646169

Max Phase: Preclinical

Molecular Formula: C10H10FN5

Molecular Weight: 219.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(N=C(N)N)nc2cc(F)ccc12

Standard InChI:  InChI=1S/C10H10FN5/c1-5-7-3-2-6(11)4-8(7)15-10(14-5)16-9(12)13/h2-4H,1H3,(H4,12,13,14,15,16)

Standard InChI Key:  JWXYMKGGYIGPAZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4080413

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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: 219.22

Molecular Weight (Monoisotopic): 219.0920

AlogP: 0.98

#Rotatable Bonds: 1

Polar Surface Area: 90.18

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.93

CX LogP: 0.98

CX LogD: 0.38

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.55

Np Likeness Score: -1.36

References

1. Soubhye J, Chikh Alard I, Aldib I, Prévost M, Gelbcke M, De Carvalho A, Furtmüller PG, Obinger C, Flemmig J, Tadrent S, Meyer F, Rousseau A, Nève J, Mathieu V, Zouaoui Boudjeltia K, Dufrasne F, Van Antwerpen P..  (2017)  Discovery of Novel Potent Reversible and Irreversible Myeloperoxidase Inhibitors Using Virtual Screening Procedure.,  60  (15): [PMID:28671460] [10.1021/acs.jmedchem.7b00285]

2. Morrill C, Friesen WJ, Babu S, Baiazitov RY, Du W, Karloff DB, Lee CS, Moon YC, Ren H, Sierra J, Tomizawa Y, Vazirani P, Welch EM, Xue X, Zhuo J..  (2022)  Guanidino quinazolines and pyrimidines promote readthrough of premature termination codons in cells with native nonsense mutations.,  76  [PMID:36150638] [10.1016/j.bmcl.2022.128989]

Source

Source(1):

• Scientific Literature