ID: ALA5278739

Max Phase: Preclinical

Molecular Formula: C25H25NO7

Molecular Weight: 451.48

Representations

Canonical SMILES:  CC(C)=CCC1=C(O)c2c(occ(-c3ccc(O[N+](=O)[O-])cc3)c2=O)C2C=CC(C)(C)OC12

Standard InChI:  InChI=1S/C25H25NO7/c1-14(2)5-10-17-21(27)20-22(28)19(15-6-8-16(9-7-15)33-26(29)30)13-31-24(20)18-11-12-25(3,4)32-23(17)18/h5-9,11-13,18,23,27H,10H2,1-4H3

Standard InChI Key:  LPBNUKCSINRURA-UHFFFAOYSA-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: 451.48

Molecular Weight (Monoisotopic): 451.1631

AlogP: 5.33

#Rotatable Bonds: 5

Polar Surface Area: 112.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.89

CX Basic pKa:

CX LogP: 3.93

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: 1.35

References

1. Li X, Liao J, Jiang Z, Liu X, Chen S, He X, Zhu L, Duan X, Xu Z, Qi B, Guo X, Tong R, Shi J..  (2020)  A concise review of recent advances in anti-heart failure targets and its small molecules inhibitors in recent years.,  186  [PMID:31759729] [10.1016/j.ejmech.2019.111852]

Source

Source(1):

• Scientific Literature