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

ID: ALA3828019

Chembl Id: CHEMBL3828019

PubChem CID: 137195720

Max Phase: Preclinical

Molecular Formula: C17H15N9O3S

Molecular Weight: 425.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc2ncc(CNc3ccc(S(=O)(=O)Nc4ncccn4)cc3)nc2c(=O)[nH]1

Standard InChI:  InChI=1S/C17H15N9O3S/c18-16-24-14-13(15(27)25-16)23-11(9-22-14)8-21-10-2-4-12(5-3-10)30(28,29)26-17-19-6-1-7-20-17/h1-7,9,21H,8H2,(H,19,20,26)(H3,18,22,24,25,27)

Standard InChI Key:  FVAJQURHLLKNKM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3828019

   ---

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: 425.43

Molecular Weight (Monoisotopic): 425.1019

AlogP: 0.50

#Rotatable Bonds: 6

Polar Surface Area: 181.53

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.98

CX Basic pKa: 1.34

CX LogP: -0.44

CX LogD: -0.88

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -1.19

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