ID: ALA1094564

Max Phase: Preclinical

Molecular Formula: C14H14N4O2

Molecular Weight: 270.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)/C=C/c2cnc(N)nc2N)cc1

Standard InChI:  InChI=1S/C14H14N4O2/c1-20-11-5-2-9(3-6-11)12(19)7-4-10-8-17-14(16)18-13(10)15/h2-8H,1H3,(H4,15,16,17,18)/b7-4+

Standard InChI Key:  HPQVWFWQLGFBDK-QPJJXVBHSA-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: 270.29

Molecular Weight (Monoisotopic): 270.1117

AlogP: 1.55

#Rotatable Bonds: 4

Polar Surface Area: 104.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.27

CX LogP: 1.42

CX LogD: 1.20

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.64

Np Likeness Score: -0.32

References

1. Bag S, Tawari NR, Degani MS, Queener SF..  (2010)  Design, synthesis, biological evaluation and computational investigation of novel inhibitors of dihydrofolate reductase of opportunistic pathogens.,  18  (9): [PMID:20363634] [10.1016/j.bmc.2010.03.031]

Source

Source(1):

• Scientific Literature