ID: ALA3827911

Max Phase: Preclinical

Molecular Formula: C19H19N9O5S

Molecular Weight: 485.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)nc(OC)n1

Standard InChI:  InChI=1S/C19H19N9O5S/c1-32-14-7-13(24-19(25-14)33-2)28-34(30,31)12-5-3-10(4-6-12)21-8-11-9-22-16-15(23-11)17(29)27-18(20)26-16/h3-7,9,21H,8H2,1-2H3,(H,24,25,28)(H3,20,22,26,27,29)

Standard InChI Key:  UWYSUYORSGKFOE-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: 485.49

Molecular Weight (Monoisotopic): 485.1230

AlogP: 0.52

#Rotatable Bonds: 8

Polar Surface Area: 199.99

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.87

CX Basic pKa: 1.52

CX LogP: 0.44

CX LogD: -0.06

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: -1.15

References

1. Zhao Y, Shadrick WR, Wallace MJ, Wu Y, Griffith EC, Qi J, Yun MK, White SW, Lee RE..  (2016)  Pterin-sulfa conjugates as dihydropteroate synthase inhibitors and antibacterial agents.,  26  (16): [PMID:27423480] [10.1016/j.bmcl.2016.07.006]

Source

Source(1):

• Scientific Literature