ID: ALA4226262

Max Phase: Preclinical

Molecular Formula: C14H12F3N5OS

Molecular Weight: 355.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(Sc2ccc(OC(F)(F)F)cc2)[nH]c2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C14H12F3N5OS/c1-6-9-10(18)20-13(19)22-11(9)21-12(6)24-8-4-2-7(3-5-8)23-14(15,16)17/h2-5H,1H3,(H5,18,19,20,21,22)

Standard InChI Key:  KOFFBPXXZBGMEX-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: 355.35

Molecular Weight (Monoisotopic): 355.0715

AlogP: 3.48

#Rotatable Bonds: 3

Polar Surface Area: 102.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.36

CX Basic pKa: 8.36

CX LogP: 4.35

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -0.97

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