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

ID: ALA3828161

Chembl Id: CHEMBL3828161

PubChem CID: 137195721

Max Phase: Preclinical

Molecular Formula: C18H16N8O3S

Molecular Weight: 424.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc2ncc(CNc3ccc(S(=O)(=O)Nc4ccccn4)cc3)nc2c(=O)[nH]1

Standard InChI:  InChI=1S/C18H16N8O3S/c19-18-24-16-15(17(27)25-18)23-12(10-22-16)9-21-11-4-6-13(7-5-11)30(28,29)26-14-3-1-2-8-20-14/h1-8,10,21H,9H2,(H,20,26)(H3,19,22,24,25,27)

Standard InChI Key:  DAGXPWGTCZWJEH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3828161

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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: 424.45

Molecular Weight (Monoisotopic): 424.1066

AlogP: 1.10

#Rotatable Bonds: 6

Polar Surface Area: 168.64

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.23

CX Basic pKa: 1.42

CX LogP: 0.19

CX LogD: -0.59

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -1.18

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