ID: ALA2270638

Max Phase: Preclinical

Molecular Formula: C21H20N4O5

Molecular Weight: 408.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1C(=O)[C@](O)(Cc2ccccc2)NC(=O)[C@@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12

Standard InChI:  InChI=1S/C21H20N4O5/c1-24-17(10-14-12-22-15-8-5-9-16(18(14)15)25(29)30)19(26)23-21(28,20(24)27)11-13-6-3-2-4-7-13/h2-9,12,17,22,28H,10-11H2,1H3,(H,23,26)/t17-,21+/m0/s1

Standard InChI Key:  CRDXCBHAFGPWRN-LAUBAEHRSA-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: 408.41

Molecular Weight (Monoisotopic): 408.1434

AlogP: 1.51

#Rotatable Bonds: 5

Polar Surface Area: 128.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.99

CX Basic pKa:

CX LogP: 2.24

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: 0.33

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