ID: ALA5286594

Max Phase: Preclinical

Molecular Formula: C31H41N3O4

Molecular Weight: 519.69

Representations

Canonical SMILES:  O=C(O)c1cccc(CN2CN(C3CCCCC3)C3(CCN(CCCC(=O)c4ccccc4)CC3)C2O)c1

Standard InChI:  InChI=1S/C31H41N3O4/c35-28(25-10-3-1-4-11-25)15-8-18-32-19-16-31(17-20-32)30(38)33(23-34(31)27-13-5-2-6-14-27)22-24-9-7-12-26(21-24)29(36)37/h1,3-4,7,9-12,21,27,30,38H,2,5-6,8,13-20,22-23H2,(H,36,37)

Standard InChI Key:  IZDIFGWDWRYNDY-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: 519.69

Molecular Weight (Monoisotopic): 519.3097

AlogP: 4.61

#Rotatable Bonds: 9

Polar Surface Area: 84.32

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.84

CX Basic pKa: 8.21

CX LogP: 1.93

CX LogD: 1.90

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.47

Np Likeness Score: -0.36

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