ID: ALA2270635

Max Phase: Preclinical

Molecular Formula: C20H18N4O4

Molecular Weight: 378.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1N[C@@H](Cc2c[nH]c3cccc([N+](=O)[O-])c23)C(=O)N[C@H]1Cc1ccccc1

Standard InChI:  InChI=1S/C20H18N4O4/c25-19-15(9-12-5-2-1-3-6-12)22-20(26)16(23-19)10-13-11-21-14-7-4-8-17(18(13)14)24(27)28/h1-8,11,15-16,21H,9-10H2,(H,22,26)(H,23,25)/t15-,16-/m0/s1

Standard InChI Key:  NBRLIEDDTJSMAU-HOTGVXAUSA-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: 378.39

Molecular Weight (Monoisotopic): 378.1328

AlogP: 1.84

#Rotatable Bonds: 5

Polar Surface Area: 117.13

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.61

CX Basic pKa:

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: 0.12

References

1. King RR, Lawrence CH, Gray JA..  (2001)  Herbicidal properties of the thaxtomin group of phytotoxins.,  49  (5): [PMID:11368592] [10.1021/jf0012998]

Source

Source(1):

• Scientific Literature