ID: ALA4063027

Max Phase: Preclinical

Molecular Formula: C25H38N2O4

Molecular Weight: 430.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)c1cc(OC)c(OC)c(OC)c1)[C@@H]23

Standard InChI:  InChI=1S/C25H38N2O4/c1-5-6-11-20-19-10-8-13-26-12-7-9-17(23(19)26)16-27(20)25(28)18-14-21(29-2)24(31-4)22(15-18)30-3/h14-15,17,19-20,23H,5-13,16H2,1-4H3/t17-,19+,20+,23-/m0/s1

Standard InChI Key:  ZRAOXGPKOCPJCN-CLWLKPMESA-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: 430.59

Molecular Weight (Monoisotopic): 430.2832

AlogP: 4.22

#Rotatable Bonds: 7

Polar Surface Area: 51.24

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.64

CX LogP: 3.55

CX LogD: 1.33

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: 0.42

References

1. Li YH, Tang S, Li YH, Cheng XY, Zhang X, Wang YX, Su F, Song DQ..  (2017)  Novel 12N-substituted matrinanes as potential anti-coxsackievirus agents.,  27  (4): [PMID:28109785] [10.1016/j.bmcl.2017.01.022]

Source

Source(1):

• Scientific Literature