ID: ALA5267899

Max Phase: Preclinical

Molecular Formula: C24H30N2O5

Molecular Weight: 426.51

Representations

Canonical SMILES:  O=C(O)CCCCCCc1ccccc1/N=[N+](\[O-])c1ccccc1CCCCC(=O)O

Standard InChI:  InChI=1S/C24H30N2O5/c27-23(28)17-4-2-1-3-11-19-12-5-8-15-21(19)25-26(31)22-16-9-6-13-20(22)14-7-10-18-24(29)30/h5-6,8-9,12-13,15-16H,1-4,7,10-11,14,17-18H2,(H,27,28)(H,29,30)/b26-25-

Standard InChI Key:  FRXCEMLXRZHLPQ-QPLCGJKRSA-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: 426.51

Molecular Weight (Monoisotopic): 426.2155

AlogP: 5.99

#Rotatable Bonds: 14

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: 3.43

CX Basic pKa:

CX LogP: 4.57

CX LogD: 0.17

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.17

Np Likeness Score: -0.13

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