ID: ALA5219069

Max Phase: Preclinical

Molecular Formula: C29H51N5O6

Molecular Weight: 565.76

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCCNC1=NC(=O)C2C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1

Standard InChI:  InChI=1S/C29H51N5O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30-29-32-26(38)22-23(27(39)33-29)34(20-31-22)28-25(37)24(36)21(19-35)40-28/h20-25,28,35-37H,2-19H2,1H3,(H2,30,32,33,38,39)/t21-,22?,23?,24-,25-,28-/m1/s1

Standard InChI Key:  KPHKFSZWPXHZEV-JLVSNFROSA-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: 565.76

Molecular Weight (Monoisotopic): 565.3839

AlogP: 2.37

#Rotatable Bonds: 19

Polar Surface Area: 156.08

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.67

CX Basic pKa: 3.52

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: 0.57

References

1. Brai A, Trivisani CI, Poggialini F, Pasqualini C, Vagaggini C, Dreassi E..  (2022)  DEAD-Box Helicase DDX3X as a Host Target against Emerging Viruses: New Insights for Medicinal Chemical Approaches.,  65  (15.0): [PMID:35899912] [10.1021/acs.jmedchem.2c00755]

Source

Source(1):

• Scientific Literature