2-amino-6-((4-(4-aminophenylsulfonyl)phenylamino)methyl)pteridin-4(3H)-one

ID: ALA3828105

Chembl Id: CHEMBL3828105

PubChem CID: 137195724

Max Phase: Preclinical

Molecular Formula: C19H17N7O3S

Molecular Weight: 423.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc(S(=O)(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)cc1

Standard InChI:  InChI=1S/C19H17N7O3S/c20-11-1-5-14(6-2-11)30(28,29)15-7-3-12(4-8-15)22-9-13-10-23-17-16(24-13)18(27)26-19(21)25-17/h1-8,10,22H,9,20H2,(H3,21,23,25,26,27)

Standard InChI Key:  UBKWSJFITPTBES-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3828105

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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: 423.46

Molecular Weight (Monoisotopic): 423.1114

AlogP: 1.32

#Rotatable Bonds: 5

Polar Surface Area: 169.74

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.99

CX Basic pKa: 2.16

CX LogP: 0.45

CX LogD: 0.45

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -0.76

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