ID: ALA4642938

Max Phase: Preclinical

Molecular Formula: C24H35N5O5

Molecular Weight: 473.57

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)N(C)c1ccc(/C(N)=N/O)cc1)C1CCCCC1

Standard InChI:  InChI=1S/C24H35N5O5/c1-3-34-20(30)15-26-21(16-7-5-4-6-8-16)24(32)29-14-13-19(29)23(31)28(2)18-11-9-17(10-12-18)22(25)27-33/h9-12,16,19,21,26,33H,3-8,13-15H2,1-2H3,(H2,25,27)/t19-,21+/m0/s1

Standard InChI Key:  YKKFPCDGRUDPJE-PZJWPPBQSA-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: 473.57

Molecular Weight (Monoisotopic): 473.2638

AlogP: 1.45

#Rotatable Bonds: 9

Polar Surface Area: 137.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.62

CX Basic pKa: 5.48

CX LogP: 1.03

CX LogD: 0.99

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.16

Np Likeness Score: -0.92

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