ID: ALA4635234

Max Phase: Preclinical

Molecular Formula: C25H48N6O7

Molecular Weight: 544.69

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)NCCCCCN

Standard InChI:  InChI=1S/C25H48N6O7/c1-21(32)30(37)19-9-3-7-18-29-24(35)13-14-25(36)31(38)20-10-4-8-17-28-23(34)12-11-22(33)27-16-6-2-5-15-26/h37-38H,2-20,26H2,1H3,(H,27,33)(H,28,34)(H,29,35)

Standard InChI Key:  INAHWMMKUIQTFR-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 544.69

Molecular Weight (Monoisotopic): 544.3584

AlogP: 0.82

#Rotatable Bonds: 23

Polar Surface Area: 194.40

Molecular Species: BASE

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.09

CX Basic pKa: 10.21

CX LogP: -3.38

CX LogD: -3.76

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.06

Np Likeness Score: 0.11

References

1. Indorf P, Kubitza C, Scheidig AJ, Kunze T, Clement B..  (2020)  Drug Metabolism by the Mitochondrial Amidoxime Reducing Component (mARC): Rapid Assay and Identification of New Substrates.,  63  (12): [PMID:31790578] [10.1021/acs.jmedchem.9b01483]

Source

Source(1):

• Scientific Literature