ID: ALA3221801

Max Phase: Preclinical

Molecular Formula: C16H15N3O7

Molecular Weight: 361.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cccc(-n2cc(C3=C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]3O)nn2)c1

Standard InChI:  InChI=1S/C16H15N3O7/c20-12-6-16(26,15(24)25)5-10(13(12)21)11-7-19(18-17-11)9-3-1-2-8(4-9)14(22)23/h1-5,7,12-13,20-21,26H,6H2,(H,22,23)(H,24,25)/t12-,13-,16+/m1/s1

Standard InChI Key:  CVIDBOLEBIAPKP-IOASZLSFSA-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: 361.31

Molecular Weight (Monoisotopic): 361.0910

AlogP: -0.71

#Rotatable Bonds: 4

Polar Surface Area: 166.00

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.98

CX Basic pKa:

CX LogP: -0.33

CX LogD: -7.00

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.47

Np Likeness Score: -0.25

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