ID: ALA4229284

Max Phase: Preclinical

Molecular Formula: C18H17N5S

Molecular Weight: 335.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(Sc2cccc3ccccc23)n(C)c2nc(N)nc(N)c12

Standard InChI:  InChI=1S/C18H17N5S/c1-10-14-15(19)21-18(20)22-16(14)23(2)17(10)24-13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,1-2H3,(H4,19,20,21,22)

Standard InChI Key:  MKXXVXGKECMIDT-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: 335.44

Molecular Weight (Monoisotopic): 335.1205

AlogP: 3.75

#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: 4.14

CX LogD: 3.50

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -0.85

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