ID: ALA4225535

Max Phase: Preclinical

Molecular Formula: C14H13F2N5S

Molecular Weight: 321.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(Sc2ccc(F)c(F)c2)n(C)c2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C14H13F2N5S/c1-6-10-11(17)19-14(18)20-12(10)21(2)13(6)22-7-3-4-8(15)9(16)5-7/h3-5H,1-2H3,(H4,17,18,19,20)

Standard InChI Key:  DXAZMIQDBFVLSA-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: 321.36

Molecular Weight (Monoisotopic): 321.0860

AlogP: 2.87

#Rotatable Bonds: 2

Polar Surface Area: 82.75

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.95

CX LogP: 3.43

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: -1.48

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