ID: ALA3221800

Max Phase: Preclinical

Molecular Formula: C15H14N4O7

Molecular Weight: 362.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)[C@]1(O)C=C(c2cn(-c3cccc([N+](=O)[O-])c3)nn2)[C@@H](O)[C@H](O)C1

Standard InChI:  InChI=1S/C15H14N4O7/c20-12-6-15(24,14(22)23)5-10(13(12)21)11-7-18(17-16-11)8-2-1-3-9(4-8)19(25)26/h1-5,7,12-13,20-21,24H,6H2,(H,22,23)/t12-,13-,15+/m1/s1

Standard InChI Key:  VCACPDOUGRGMGJ-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: 362.30

Molecular Weight (Monoisotopic): 362.0862

AlogP: -0.50

#Rotatable Bonds: 4

Polar Surface Area: 171.84

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.92

CX Basic pKa:

CX LogP: -0.05

CX LogD: -3.53

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -0.67

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