ID: ALA4227112

Max Phase: Preclinical

Molecular Formula: C15H17N5OS

Molecular Weight: 315.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1Sc1c(C)c2c(N)nc(N)nc2n1C

Standard InChI:  InChI=1S/C15H17N5OS/c1-8-11-12(16)18-15(17)19-13(11)20(2)14(8)22-10-7-5-4-6-9(10)21-3/h4-7H,1-3H3,(H4,16,17,18,19)

Standard InChI Key:  OXBQXSXKYSCHQC-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: 315.40

Molecular Weight (Monoisotopic): 315.1154

AlogP: 2.60

#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: 7.96

CX LogP: 2.99

CX LogD: 2.34

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.77

Np Likeness Score: -0.86

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