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

ID: ALA3827297

Chembl Id: CHEMBL3827297

PubChem CID: 137195719

Max Phase: Preclinical

Molecular Formula: C17H16N8O4S

Molecular Weight: 428.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(NS(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)no1

Standard InChI:  InChI=1S/C17H16N8O4S/c1-9-6-13(24-29-9)25-30(27,28)12-4-2-10(3-5-12)19-7-11-8-20-15-14(21-11)16(26)23-17(18)22-15/h2-6,8,19H,7H2,1H3,(H,24,25)(H3,18,20,22,23,26)

Standard InChI Key:  LVUVWJASQQPDSL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3827297

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Molecule Features

Natural Product: Yes

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: 428.43

Molecular Weight (Monoisotopic): 428.1015

AlogP: 1.00

#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: 6.15

CX Basic pKa: 1.36

CX LogP: -0.03

CX LogD: -0.83

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -1.48

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