ID: ALA3221802

Max Phase: Preclinical

Molecular Formula: C15H15N3O6

Molecular Weight: 333.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)[C@]1(O)C=C(c2cn(-c3ccccc3O)nn2)[C@@H](O)[C@H](O)C1

Standard InChI:  InChI=1S/C15H15N3O6/c19-11-4-2-1-3-10(11)18-7-9(16-17-18)8-5-15(24,14(22)23)6-12(20)13(8)21/h1-5,7,12-13,19-21,24H,6H2,(H,22,23)/t12-,13-,15+/m1/s1

Standard InChI Key:  CSQYQQQDOOBJDG-NFAWXSAZSA-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: 333.30

Molecular Weight (Monoisotopic): 333.0961

AlogP: -0.70

#Rotatable Bonds: 3

Polar Surface Area: 148.93

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.99

CX Basic pKa:

CX LogP: -0.29

CX LogD: -3.77

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.49

Np Likeness Score: 0.17

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