ID: ALA326709

Max Phase: Preclinical

Molecular Formula: C12H15N5O2

Molecular Weight: 261.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)N=C(N)N=C(N)N1c1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C12H15N5O2/c1-12(2)16-10(13)15-11(14)17(12)8-5-3-7(4-6-8)9(18)19/h3-6H,1-2H3,(H,18,19)(H4,13,14,15,16)

Standard InChI Key:  QKMLSYAKMRHXSS-UHFFFAOYSA-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: 261.29

Molecular Weight (Monoisotopic): 261.1226

AlogP: 0.57

#Rotatable Bonds: 2

Polar Surface Area: 117.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.20

CX Basic pKa: 4.20

CX LogP: -0.58

CX LogD: -0.64

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -0.19

References

1. Ghose AK, Crippen GM..  (1985)  Use of physicochemical parameters in distance geometry and related three-dimensional quantitative structure-activity relationships: a demonstration using Escherichia coli dihydrofolate reductase inhibitors.,  28  (3): [PMID:3882967] [10.1021/jm00381a013]

2. Tonelli M, Naesens L, Gazzarrini S, Santucci M, Cichero E, Tasso B, Moroni A, Costi MP, Loddo R..  (2017)  Host dihydrofolate reductase (DHFR)-directed cycloguanil analogues endowed with activity against influenza virus and respiratory syncytial virus.,  135  [PMID:28477572] [10.1016/j.ejmech.2017.04.070]

Source

Source(1):

• Scientific Literature