ID: ALA3221805

Max Phase: Preclinical

Molecular Formula: C14H15N3O5S

Molecular Weight: 337.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)[C@]1(O)C=C(c2cn(Cc3cccs3)nn2)[C@@H](O)[C@H](O)C1

Standard InChI:  InChI=1S/C14H15N3O5S/c18-11-5-14(22,13(20)21)4-9(12(11)19)10-7-17(16-15-10)6-8-2-1-3-23-8/h1-4,7,11-12,18-19,22H,5-6H2,(H,20,21)/t11-,12-,14+/m1/s1

Standard InChI Key:  SELLXOCFSLUGHF-BZPMIXESSA-N

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

Properties

Molecular Weight: 337.36

Molecular Weight (Monoisotopic): 337.0732

AlogP: -0.29

#Rotatable Bonds: 4

Polar Surface Area: 128.70

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.67

CX Basic pKa:

CX LogP: -0.01

CX LogD: -3.33

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -0.66

References

1. Tran AT, Cergol KM, Britton WJ, Imran Bokhari SA, Ibrahim M, Lapthorn AJ, Payne RJ.  (2010)  Rapid assembly of potent type II dehydroquinase inhibitors viaClick chemistry,  1  (4): [10.1039/C0MD00097C]

Source

Source(1):

• Scientific Literature