4-((2-amino-4-oxo-3,4-dihydropteridin-6-yl)methylamino)-N-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide

ID: ALA3828532

Chembl Id: CHEMBL3828532

PubChem CID: 135567184

Max Phase: Preclinical

Molecular Formula: C18H18N8O4S

Molecular Weight: 442.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1noc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)c1C

Standard InChI:  InChI=1S/C18H18N8O4S/c1-9-10(2)25-30-17(9)26-31(28,29)13-5-3-11(4-6-13)20-7-12-8-21-15-14(22-12)16(27)24-18(19)23-15/h3-6,8,20,26H,7H2,1-2H3,(H3,19,21,23,24,27)

Standard InChI Key:  JJZFSJXETRBCPR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3828532

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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

Calculated Properties

Molecular Weight: 442.46

Molecular Weight (Monoisotopic): 442.1172

AlogP: 1.31

#Rotatable Bonds: 6

Polar Surface Area: 181.78

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.80

CX Basic pKa: 1.84

CX LogP: -0.09

CX LogD: -0.96

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -1.32

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