ID: ALA4225860

Max Phase: Preclinical

Molecular Formula: C15H14F3N5OS

Molecular Weight: 369.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(Sc2ccc(OC(F)(F)F)cc2)n(C)c2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C15H14F3N5OS/c1-7-10-11(19)21-14(20)22-12(10)23(2)13(7)25-9-5-3-8(4-6-9)24-15(16,17)18/h3-6H,1-2H3,(H4,19,20,21,22)

Standard InChI Key:  WYEYSYWLOCOUSM-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: 369.37

Molecular Weight (Monoisotopic): 369.0871

AlogP: 3.49

#Rotatable Bonds: 3

Polar Surface Area: 91.98

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.95

CX LogP: 4.58

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.73

Np Likeness Score: -1.14

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