ID: ALA4226849

Max Phase: Preclinical

Molecular Formula: C13H11F2N5S

Molecular Weight: 307.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(Sc2ccc(F)c(F)c2)[nH]c2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C13H11F2N5S/c1-5-9-10(16)18-13(17)20-11(9)19-12(5)21-6-2-3-7(14)8(15)4-6/h2-4H,1H3,(H5,16,17,18,19,20)

Standard InChI Key:  NXHFRPJQQKFTKT-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: 307.33

Molecular Weight (Monoisotopic): 307.0703

AlogP: 2.86

#Rotatable Bonds: 2

Polar Surface Area: 93.61

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.35

CX Basic pKa: 8.36

CX LogP: 3.21

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -1.31

References

1. Shah K, Lin X, Queener SF, Cody V, Pace J, Gangjee A..  (2018)  Targeting species specific amino acid residues: Design, synthesis and biological evaluation of 6-substituted pyrrolo[2,3-d]pyrimidines as dihydrofolate reductase inhibitors and potential anti-opportunistic infection agents.,  26  (9): [PMID:29691153] [10.1016/j.bmc.2018.04.032]

Source

Source(1):

• Scientific Literature