ID: ALA5284543

Max Phase: Preclinical

Molecular Formula: C28H32N4O2

Molecular Weight: 456.59

Representations

Canonical SMILES:  Cc1cc(C)n(CCCC[C@H]2CO[C@H](c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)n1

Standard InChI:  InChI=1S/C28H32N4O2/c1-20-17-21(2)32(31-20)16-10-9-11-22-18-33-28(34-19-22)27-29-25(23-12-5-3-6-13-23)26(30-27)24-14-7-4-8-15-24/h3-8,12-15,17,22,28H,9-11,16,18-19H2,1-2H3,(H,29,30)/t22-,28-

Standard InChI Key:  RXERRFMVNHOERJ-RSIILCRJSA-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: 456.59

Molecular Weight (Monoisotopic): 456.2525

AlogP: 6.09

#Rotatable Bonds: 8

Polar Surface Area: 64.96

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.96

CX Basic pKa: 4.01

CX LogP: 5.27

CX LogD: 5.27

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -0.93

References

1. Wu YJ, Meanwell NA..  (2021)  Geminal Diheteroatomic Motifs: Some Applications of Acetals, Ketals, and Their Sulfur and Nitrogen Homologues in Medicinal Chemistry and Drug Design.,  64  (14.0): [PMID:34213340] [10.1021/acs.jmedchem.1c00790]

Source

Source(1):

• Scientific Literature