ID: ALA2270637

Max Phase: Preclinical

Molecular Formula: C22H22N4O6

Molecular Weight: 438.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=O)[C@](O)(Cc2ccc(O)cc2)N(C)C(=O)[C@@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12

Standard InChI:  InChI=1S/C22H22N4O6/c1-24-18(10-14-12-23-16-4-3-5-17(19(14)16)26(31)32)20(28)25(2)22(30,21(24)29)11-13-6-8-15(27)9-7-13/h3-9,12,18,23,27,30H,10-11H2,1-2H3/t18-,22+/m0/s1

Standard InChI Key:  KDCUAPBLIKCUCK-PGRDOPGGSA-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: 438.44

Molecular Weight (Monoisotopic): 438.1539

AlogP: 1.55

#Rotatable Bonds: 5

Polar Surface Area: 140.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.49

CX Basic pKa:

CX LogP: 2.16

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: 0.39

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