ID: ALA5277280

Max Phase: Preclinical

Molecular Formula: C26H34N2O5

Molecular Weight: 454.57

Representations

Canonical SMILES:  O=C(O)CCCCCCc1ccccc1/N=[N+](\[O-])c1ccccc1CCCCCCC(=O)O

Standard InChI:  InChI=1S/C26H34N2O5/c29-25(30)19-7-3-1-5-13-21-14-9-11-17-23(21)27-28(33)24-18-12-10-16-22(24)15-6-2-4-8-20-26(31)32/h9-12,14,16-18H,1-8,13,15,19-20H2,(H,29,30)(H,31,32)/b28-27-

Standard InChI Key:  FGIACNWHAZUXET-DQSJHHFOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 454.57

Molecular Weight (Monoisotopic): 454.2468

AlogP: 6.77

#Rotatable Bonds: 16

Polar Surface Area: 113.03

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.61

CX Basic pKa:

CX LogP: 5.46

CX LogD: 1.17

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.13

Np Likeness Score: -0.12

References

1. He X, Peng G, Luo J, Huang JP, Yang J, Yan Y, Gu YC, Wang L, Huang SX..  (2023)  O-Alkylazoxymycins A-F, Naturally Occurring Azoxy-Aromatic Compounds from Streptomyces sp. Py50.,  86  (1.0): [PMID:36634313] [10.1021/acs.jnatprod.2c00892]

Source

Source(1):

• Scientific Literature